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

• ChemBase编号: 473359
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2ccc(=O)n(c2)C)cc(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-4-5-6-15-21-13(2)11-16(22-15)19-9-10-20-18(25)14-7-8-17(24)23(3)12-14/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,25)(H,19,21,22)
• InChIKey: CPGMSAFZLHPHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.137293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16948892
• LogD (pH = 7.4): 1.4470805
• Log P: 1.5677227
• 摩尔折射率: 99.9655 cm^3
• 极化性: 36.521076 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.77
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8