2-(dimethylamino)-4-methyl-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 456103
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(nc(c(C(=O)NC2C(=O)NCCCC2)cn1)C)N(C)C
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H21N5O2/c1-9-10(8-16-14(17-9)19(2)3)12(20)18-11-6-4-5-7-15-13(11)21/h8,11H,4-7H2,1-3H3,(H,15,21)(H,18,20)
• InChIKey: TUBWXSDVEJIQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(2-oxoazepan-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.322106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.001695065
• LogD (pH = 7.4): -7.2184415E-4
• Log P: -7.0895464E-4
• 摩尔折射率: 80.3543 cm^3
• 极化性: 29.547194 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.41
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3