N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 794209
• 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[nH]c(=O)cc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H27N5O2/c1-13(23-19(27)15-9-10-18(26)21-11-15)17-12-22-20(24-14(17)2)25(3)16-7-5-4-6-8-16/h9-13,16H,4-8H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: HHXZYZYAYSABNG-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)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7949537
• LogD (pH = 7.4): 1.8032974
• Log P: 1.8036575
• 摩尔折射率: 106.4394 cm^3
• 极化性: 39.549007 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.49
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5