N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 554155
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc(nc2)c2cccnc2)CC1
• InChI: InChI=1S/C20H22N6O/c1-14-8-15(2)26(25-14)13-20(5-6-20)12-24-19(27)17-10-22-18(23-11-17)16-4-3-7-21-9-16/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,24,27)
• InChIKey: ZNWNNHKEZVPTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.0914135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2798369
• LogD (pH = 7.4): 1.2910361
• Log P: 1.2911811
• 摩尔折射率: 124.5077 cm^3
• 极化性: 39.163914 Å^3

Provided by Chembridge

• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.06