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

• ChemBase编号: 790284
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C26H28N6O3/c1-35-19-7-6-15-2-5-18-13-28-26(30-22(18)20(15)12-19)32-23(16-3-4-16)21(14-29-32)25(34)31-10-8-17(9-11-31)24(27)33/h6-7,12-14,16-17H,2-5,8-11H2,1H3,(H2,27,33)
• InChIKey: HETNBNHDZKFJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)piperidine-4-carboxamide
• 别名: 1-{[5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.604667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4403455
• LogD (pH = 7.4): 2.4403522
• Log P: 2.4403524
• 摩尔折射率: 131.9566 cm^3
• 极化性: 50.311703 Å^3
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.75
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 4