N-cyclopropyl-2-(pyridin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 724128
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(nc1)c1cnccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-13-18(14(2)25(3)24-13)12-26(17-6-7-17)20(27)16-10-22-19(23-11-16)15-5-4-8-21-9-15/h4-5,8-11,17H,6-7,12H2,1-3H3
• InChIKey: FQKJPSXQDOHYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(pyridin-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(pyridin-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-2-(3-pyridinyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2643616
• LogD (pH = 7.4): 1.2746141
• Log P: 1.2747461
• 摩尔折射率: 125.3167 cm^3
• 极化性: 39.08044 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5