N-[1-(2,4-dimethylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 774001
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(c1c(cc(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-4-19(18-8-7-14(2)10-15(18)3)25-21(26)17-12-23-20(24-13-17)16-6-5-9-22-11-16/h5-13,19H,4H2,1-3H3,(H,25,26)
• InChIKey: MDLMIELPEZPAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethylphenyl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(2,4-dimethylphenyl)propyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.204571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7983932
• LogD (pH = 7.4): 3.8066063
• Log P: 3.8067129
• 摩尔折射率: 113.5894 cm^3
• 极化性: 39.413548 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 3.77
• LOG S: -4.95
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5