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

• ChemBase编号: 501202
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(C(=O)N(Cc2ccc(Cl)cc2)CCC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-2-10-25(13-14-5-7-16(21)8-6-14)20(27)17-12-23-18(24-19(17)26)15-4-3-9-22-11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,24,26)
• InChIKey: AOAWPWMNVKQHJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.738805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5351124
• LogD (pH = 7.4): 4.542792
• Log P: 4.5430884
• 摩尔折射率: 115.8327 cm^3
• 极化性: 40.19146 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6