2-(dimethylamino)-N-(2-methoxyethyl)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 543243
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(C(=O)N(CCOC)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C12H20N4O2/c1-9-10(8-13-12(14-9)15(2)3)11(17)16(4)6-7-18-5/h8H,6-7H2,1-5H3
• InChIKey: KPFSBXQVEMELPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methoxyethyl)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methoxyethyl)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(2-methoxyethyl)-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21798055
• LogD (pH = 7.4): 0.21894017
• Log P: 0.21895242
• 摩尔折射率: 71.6037 cm^3
• 极化性: 26.055918 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.3
• LOG S: -2.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5