2-(dimethylamino)-4-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 359185
• 分子式: C11H19N5O
• 平均质量: 237.30146
• 单一同位素质量: 237.15896025
• SMILES: c1(nc(c(C(=O)NCCNC)cn1)C)N(C)C
• Canonical SMILES: CNCCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C11H19N5O/c1-8-9(10(17)13-6-5-12-2)7-14-11(15-8)16(3)4/h7,12H,5-6H2,1-4H3,(H,13,17)
• InChIKey: CYAHYZQWOCSRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[2-(methylamino)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.086744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5061321
• LogD (pH = 7.4): -2.4676008
• Log P: -0.32215154
• 摩尔折射率: 68.3879 cm^3
• 极化性: 25.029915 Å^3
• 极化表面积: 70.15 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: 0.2
• LOG S: -2.41
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5