5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 578997
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C1CC1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C27H30N6O3/c1-36-20-9-10-21-18(14-20)7-8-19-15-29-27(31-24(19)21)33-25(17-5-6-17)22(16-30-33)26(35)28-11-3-13-32-12-2-4-23(32)34/h9-10,14-17H,2-8,11-13H2,1H3,(H,28,35)
• InChIKey: MLWYGLWYCRLKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.483003
• LogD (pH = 7.4): 2.4830093
• Log P: 2.4830098
• 摩尔折射率: 136.9068 cm^3
• 极化性: 52.148285 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.86
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7