N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 451453
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnc(nc2O)c2cccnc2)CC1
• InChI: InChI=1S/C20H22N6O2/c1-13-8-14(2)26(25-13)12-20(5-6-20)11-23-18(27)16-10-22-17(24-19(16)28)15-4-3-7-21-9-15/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,23,27)(H,22,24,28)
• InChIKey: JNDLTPONBPDDSX-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)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2770996
• LogD (pH = 7.4): 2.2877767
• Log P: 2.2881057
• 摩尔折射率: 126.8021 cm^3
• 极化性: 39.78565 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6