N-[(2-chlorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 534518
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CCO)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O3/c20-16-6-2-1-4-14(16)12-24(8-9-25)19(27)15-11-22-17(23-18(15)26)13-5-3-7-21-10-13/h1-7,10-11,25H,8-9,12H2,(H,22,23,26)
• InChIKey: KACKSKCNEBWTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2-chlorobenzyl)-4-hydroxy-N-(2-hydroxyethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.736847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0001748
• LogD (pH = 7.4): 3.007853
• Log P: 3.00815
• 摩尔折射率: 112.8524 cm^3
• 极化性: 39.000015 Å^3
• 极化表面积: 99.44 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: 1.34
• LOG S: -3.15
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6