2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-ethylpyrimidine-5-carboxamide

• ChemBase编号: 638159
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: C(=O)(c1cnc(nc1)C1CC1)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)C1CC1)CCN(C)C
• InChI: InChI=1S/C14H22N4O/c1-4-18(8-7-17(2)3)14(19)12-9-15-13(16-10-12)11-5-6-11/h9-11H,4-8H2,1-3H3
• InChIKey: PHMQLUPFTDAUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-ethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-ethylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Log P: 0.8694178
• 摩尔折射率: 76.3854 cm^3
• 极化性: 28.671537 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0127323
• LogD (pH = 7.4): -0.22995254

Provided by Chembridge

• Log P: -0.24
• LOG S: -2.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0