N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 856699
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(cc(nc1C)CCNC(=O)c1cc(ncc1)CCC)O
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O2/c1-3-4-13-9-12(5-7-17-13)16(22)18-8-6-14-10-15(21)20-11(2)19-14/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: JGIWSZVQFSRSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-propylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-propylpyridine-4-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.0064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0164492
• LogD (pH = 7.4): 2.026666
• Log P: 2.0268085
• 摩尔折射率: 84.0685 cm^3
• 极化性: 31.5835 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 2.43
• LOG S: -3.46
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6