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

• ChemBase编号: 608869
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1c1ccccc1)C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-4-19(17-11-8-12-22-13-17)25(3)21(26)18-14-23-15(2)24-20(18)16-9-6-5-7-10-16/h5-14,19H,4H2,1-3H3
• InChIKey: KLAFOJBHJUQZSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.174114
• LogD (pH = 7.4): 3.242452
• Log P: 3.243414
• 摩尔折射率: 102.3812 cm^3
• 极化性: 40.177513 Å^3
• 极化表面积: 58.98 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: 1.48
• LOG S: -1.69
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5