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

• ChemBase编号: 339309
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC)C)CC
• InChI: InChI=1S/C26H34N6O3/c1-6-31(7-2)15-14-30(3)25(33)21-17-28-32(24(21)18-8-9-18)26-27-13-12-22(29-26)20-16-19(34-4)10-11-23(20)35-5/h10-13,16-18H,6-9,14-15H2,1-5H3
• InChIKey: PGTAJOHMJDLYIW-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-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-methyl-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): -0.021784874
• LogD (pH = 7.4): 1.5654793
• Log P: 3.1856565
• 摩尔折射率: 137.4518 cm^3
• 极化性: 52.917164 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.6
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6