3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
기본 정보
- CAS
1826865-46-6- 표준 SMILES
CCN(c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1- InChIKey
SZAYCVHJDOWSNY-UHFFFAOYSA-N- 분자식
- C36H48N6O3
- 평균 분자량
- 612.8 g/mol
이름 및 식별자
- 우선 이름
- 3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
- IUPAC
- 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
- 영어명
- ZLD-1039
- 분자식
- C36H48N6O3
- 분자량
- 612.8
이름 및 동의어
ZLD10391826865-46-6ZLD 10393-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamideCHEMBL51964923-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide3-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-N-((1-methyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinolin-4-yl)methyl)-5-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)benzamide3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-2,3,5,6,7,8-hexahydroisoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamideZLD-1039orb1698904SKLB1039SCHEMBL20111746
이름 더 보기
3-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(28-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide3-[ETHYL(TETRAHYDRO-2H-PYRAN-4-YL)AMINO]-N-[(2
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 90 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,120
물리화학적 성질
- 끓는 점
- 826.8 · 826.8±65.0 °C(Predicted)
- 밀도
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO: 용해될 수 있다
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 12.15 · 12.15±0.60(Predicted)
- 색상
- Off-white to gray
- InChIKey
- SZAYCVHJDOWSNY-UHFFFAOYSA-N
- SMILES
- C(NCC1=C2C(=C(C)NC1=O)CCCC2)(=O)C1=CC(C2=CC=C(N3CCN(C)CC3)N=C2)=CC(N(CC)C2CCOCC2)=C1C
관련 반응
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