5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 519752
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C27H32N6O2/c1-3-32-12-4-5-20(32)15-28-26(34)23-16-30-33(25(23)18-7-8-18)27-29-14-19-9-6-17-10-11-21(35-2)13-22(17)24(19)31-27/h10-11,13-14,16,18,20H,3-9,12,15H2,1-2H3,(H,28,34)
• InChIKey: LVXDBXMYGFIZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.470345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9202851
• LogD (pH = 7.4): 2.6723828
• Log P: 3.7915254
• 摩尔折射率: 136.8347 cm^3
• 极化性: 52.46326 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.76
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5