기본 정보
- CAS
1187595-90-9- 표준 SMILES
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1- InChIKey
WENIISNHSRPUOW-UHFFFAOYSA-N- 분자식
- C22H27N7O4S
- 평균 분자량
- 485.6 g/mol
이름 및 식별자
- 우선 이름
- (4-(1-(3-(Cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)methyl pivalate
- IUPAC
- [4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
- 영어명
- (4-(1-(3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate
- 분자식
- C22H27N7O4S
- 분자량
- 485.56
이름 및 동의어
1187595-90-9(4-(1-(3-(Cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalateC9687ZH9QL(4-(1-(3-(Cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)methyl pivalate[4-[1-[3-(Cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl pivalateRefChem:10503652,2-Dimethyl-propionic acid 4-[1-(3-cyanomethyl-1-ethanesulfonyl-azetidin-3-yl)-1H-pyrazol-4-yl]-pyrrolo[2,3-d]pyrimidin-7-ylmethyl ester[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoateBaricitinib Impurity 44Baricitinib methyl pivalateSCHEMBL870570WENIISNHSRPUOW-UHFFFAOYSA-N
이름 더 보기
Baricitinib Impurity 633((4-(1-(3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate)(4-(1-[3-(Cyanomethyl)-1-(ethanesulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 144 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 916
물리화학적 성질
- InChI
- InChI=1S/C22H27N7O4S/c1-5-34(31,32)28-12-22(13-28,7-8-23)29-11-16(10-26-29)18-17-6-9-27(19(17)25-14-24-18)15-33-20(30)21(2,3)4/h6,9-11,14H,5,7,12-13,15H2,1-4H3
- InChIKey
- WENIISNHSRPUOW-UHFFFAOYSA-N
- SMILES
- C(OCN1C2C(C=C1)=C(C1=CN(C3(CC#N)CN(S(CC)(=O)=O)C3)N=C1)N=CN=2)(=O)C(C)(C)C
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