Methyl 1-Methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]cyclohexanecarboxylate
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기본 정보
- CAS
2757957-10-9- 표준 SMILES
COC(=O)C1(OC)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1- InChIKey
OUAPGTCAGWBGJT-KTXOBNNYSA-N- 분자식
- C18H25N5O3
- 평균 분자량
- 359.4 g/mol
- 단동위원소 질량
- 359.19573968
이름 및 식별자
- 우선 이름
- Methyl 1-Methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]cyclohexanecarboxylate
- IUPAC
- methyl 1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxylate
- 영어명
- Cyclohexanecarboxylic acid, 1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]-, methyl ester, cis-
- 분자식
- C18H25N5O3
- 분자량
- 359.42
이름 및 동의어
2097133-32-72778223-51-9Methyl 1-Methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]cyclohexanecarboxylateQ4N3YU7ZEWMETHYL 1-METHOXY-4-(4-METHYL-6-((5-METHYL-1H-PYRAZOL-3-YL)AMINO)PYRIMIDIN-2-YL)CYCLOHEXANE-1-CARBOXYLATESCHEMBL18789261VR28574A7TMFCD32632820AT32739rel-Methyl (1s,4s)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)pyrimidin-2-yl)cyclohexane-1-carboxylateSY2660352757957-10-9
이름 더 보기
Cis methyl1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyrazol-3-yl)amino)methyl (1s,4s)-1-methoxy-4-(4-methyl-6-((5-methyl-1H-pyra- zol-3-yl)amino)pyrimidin-2-yl)cyclohexane-1-carboxylate
Cyclohexanecarboxylic acid, 1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]-, methyl ester, cis-Cyclohexanecarboxylic acid, 1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]-, methyl ester, trans-Methyl 1-Methoxy-4-[4-methyl-6-[(5-methyl-3-pyrazolyl)amino]-2-pyrimidinyl]cyclohexanecarboxylateMethyl cis-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]cyclohexanecarboxylateMethyl trans-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]cyclohexanecarboxylate
데이터베이스 식별자
- CAS
2757957-10-9、2778223-51-9- PubChem CID
- 129073625
- UNII
- Q4N3YU7ZEW、VR28574A7T
물성
구조 계산 물성보충 중
- XLogP
- 2.4
- 극성 표면적
- 102 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 483
물리화학적 성질
- 끓는 점
- 542.5 · 542.5±50.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.33 · 14.33±0.10(Predicted)
- InChI
- InChI=1S/C18H25N5O3/c1-11-9-14(20-15-10-12(2)22-23-15)21-16(19-11)13-5-7-18(26-4,8-6-13)17(24)25-3/h9-10,13H,5-8H2,1-4H3,(H2,19,20,21,22,23)/t13-,18-
- InChIKey
- OUAPGTCAGWBGJT-KTXOBNNYSA-N
- SMILES
- [C@]1(OC)(C(OC)=O)CC[C@H](C2=NC(NC3C=C(C)NN=3)=CC(C)=N2)CC1
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