4-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

• ChemBase编号: 568817
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)NCCCN(c2ccccc2)C)c(ncnc1)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)c1cncnc1C
• InChI: InChI=1S/C16H20N4O/c1-13-15(11-17-12-19-13)16(21)18-9-6-10-20(2)14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,21)
• InChIKey: FPJIYRXJKZBGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide
• 别名: 4-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.248054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9569717
• LogD (pH = 7.4): 1.220497
• Log P: 1.2251464
• 摩尔折射率: 84.6719 cm^3
• 极化性: 31.239477 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.75
• LOG S: -2.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6