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

• ChemBase编号: 486612
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cc(C)c([nH]c2=O)C)cc(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-5-6-7-16-22-13(3)11-17(24-16)20-8-9-21-18(25)15-10-12(2)14(4)23-19(15)26/h10-11H,5-9H2,1-4H3,(H,21,25)(H,23,26)(H,20,22,24)
• InChIKey: PSVBIIVGRCLRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003583
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43217117
• LogD (pH = 7.4): 1.7021112
• Log P: 1.8227494
• 摩尔折射率: 105.245 cm^3
• 极化性: 38.358734 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8