N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 380622
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(F)cc2)c(nc(nc1)C)O
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cnc(nc1O)C)Cc1ccccn1
• InChI: InChI=1S/C19H17FN4O2/c1-13-22-10-17(18(25)23-13)19(26)24(12-16-4-2-3-9-21-16)11-14-5-7-15(20)8-6-14/h2-10H,11-12H2,1H3,(H,22,23,25)
• InChIKey: PQHSZJLCCIGVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(4-fluorobenzyl)-4-hydroxy-2-methyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.08
• 极化表面积: 79.21 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.931048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.30672
• LogD (pH = 7.4): 3.324135
• Log P: 3.3244896
• 摩尔折射率: 95.2754 cm^3
• 极化性: 35.410362 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5