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

• ChemBase编号: 451622
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(nc1)c1ccncc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22N6O2/c1-13-17(14(2)24(3)23-13)12-25(8-9-26)19(27)16-10-21-18(22-11-16)15-4-6-20-7-5-15/h4-7,10-11,26H,8-9,12H2,1-3H3
• InChIKey: NDPLZMJZYXRJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14300373
• LogD (pH = 7.4): 0.1469665
• Log P: 0.14701717
• 摩尔折射率: 124.3978 cm^3
• 极化性: 38.597374 Å^3
• 极化表面积: 97.03 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: 1
• Log P: -0.57
• LOG S: -2.69
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6