2-(methylamino)-N-[1-(4-propylphenyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 704351
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(c1cnc(nc1)NC)NC(c1ccc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(cc1)C(NC(=O)c1cnc(nc1)NC)C
• InChI: InChI=1S/C17H22N4O/c1-4-5-13-6-8-14(9-7-13)12(2)21-16(22)15-10-19-17(18-3)20-11-15/h6-12H,4-5H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: SFUYZAJZHWZIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[1-(4-propylphenyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[1-(4-propylphenyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-[1-(4-propylphenyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.825612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8191268
• LogD (pH = 7.4): 2.8192215
• Log P: 2.819223
• 摩尔折射率: 90.1118 cm^3
• 极化性: 33.07479 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.79
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6