4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 857967
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(c(C(=O)NC(c2nccc(c2)C)CC)cnc1c1ccccc1)O
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-3-16(17-11-13(2)9-10-21-17)23-19(25)15-12-22-18(24-20(15)26)14-7-5-4-6-8-14/h4-12,16H,3H2,1-2H3,(H,23,25)(H,22,24,26)
• InChIKey: YKLHLJJQYBRCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[1-(4-methylpyridin-2-yl)propyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.784732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4993315
• LogD (pH = 7.4): 4.575683
• Log P: 4.5769424
• 摩尔折射率: 110.3955 cm^3
• 极化性: 38.238964 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: 3.23
• LOG S: -3.2
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5