N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 344949
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(c(cn1)C(NC(=O)c1c(nccc1)O)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NC(=O)c1cccnc1O
• InChI: InChI=1S/C20H27N5O2/c1-13(23-19(27)16-10-7-11-21-18(16)26)17-12-22-20(24-14(17)2)25(3)15-8-5-4-6-9-15/h7,10-13,15H,4-6,8-9H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: DLAFXXUFASKJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-hydroxypyridine-3-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.029643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6970582
• LogD (pH = 7.4): 3.704676
• Log P: 3.7057903
• 摩尔折射率: 105.8466 cm^3
• 极化性: 39.435543 Å^3
• 极化表面积: 91.24 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: 3.51
• LOG S: -4.89
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5