5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 758487
• 分子式: C27H36N6O3
• 平均质量: 492.61314
• 单一同位素质量: 492.28488904
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC)CCN(CC)CC
• InChI: InChI=1S/C27H36N6O3/c1-6-31(7-2)15-16-32(8-3)26(34)22-18-29-33(25(22)19-9-10-19)27-28-14-13-23(30-27)21-17-20(35-4)11-12-24(21)36-5/h11-14,17-19H,6-10,15-16H2,1-5H3
• InChIKey: ZAWQJTKNMYASKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-ethylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.33526292
• LogD (pH = 7.4): 1.922757
• Log P: 3.5424645
• 摩尔折射率: 142.2004 cm^3
• 极化性: 54.759007 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.95
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6