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

• ChemBase编号: 784487
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccc(cc1CC2)OC)C)CC
• InChI: InChI=1S/C27H34N6O2/c1-5-32(6-2)14-13-31(3)26(34)23-17-29-33(25(23)18-7-8-18)27-28-16-20-10-9-19-15-21(35-4)11-12-22(19)24(20)30-27/h11-12,15-18H,5-10,13-14H2,1-4H3
• InChIKey: XBGWSHIENVSLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6990032
• LogD (pH = 7.4): 2.2862673
• Log P: 3.9064448
• 摩尔折射率: 139.2688 cm^3
• 极化性: 53.190655 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.57
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5