N-{[4-(hydroxymethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 730170
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(C(=O)NCc2ccc(cc2)CO)cnc(nc1)c1ccncc1
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H16N4O2/c23-12-14-3-1-13(2-4-14)9-22-18(24)16-10-20-17(21-11-16)15-5-7-19-8-6-15/h1-8,10-11,23H,9,12H2,(H,22,24)
• InChIKey: NWFBAQTVPZELGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[4-(hydroxymethyl)benzyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.106336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1406108
• LogD (pH = 7.4): 1.1425385
• Log P: 1.142564
• 摩尔折射率: 101.3801 cm^3
• 极化性: 34.642563 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.05
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5