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

• ChemBase编号: 548485
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C23H27N5O4/c1-27(11-12-30-2)22(29)18-14-25-28(21(18)15-5-6-15)23-24-10-9-19(26-23)17-13-16(31-3)7-8-20(17)32-4/h7-10,13-15H,5-6,11-12H2,1-4H3
• InChIKey: KIFNQMNNPCGEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(2-methoxyethyl)-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): 2.4064138
• LogD (pH = 7.4): 2.4064207
• Log P: 2.4064207
• 摩尔折射率: 120.979 cm^3
• 极化性: 46.56753 Å^3
• 极化表面积: 91.6 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: 8
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.57
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 6