4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 612423
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H17N5O2/c1-26(13-15-6-4-5-14-11-22-10-8-16(14)15)21(28)17-12-24-19(25-20(17)27)18-7-2-3-9-23-18/h2-12H,13H2,1H3,(H,24,25,27)
• InChIKey: ZPCOSSHMAJYOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 极化性: 41.261143 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.612099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1796145
• LogD (pH = 7.4): 3.2882066
• Log P: 3.290123
• 摩尔折射率: 115.6766 cm^3

Provided by Chembridge

• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.74