N-ethyl-N-(3-phenylpropyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 449034
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCCc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-2-25(14-6-9-17-7-4-3-5-8-17)21(26)19-15-23-20(24-16-19)18-10-12-22-13-11-18/h3-5,7-8,10-13,15-16H,2,6,9,14H2,1H3
• InChIKey: KPSBSBGISATOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(3-phenylpropyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-(3-phenylpropyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-(3-phenylpropyl)-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1813605
• LogD (pH = 7.4): 3.1832807
• Log P: 3.1833053
• 摩尔折射率: 113.5655 cm^3
• 极化性: 39.57199 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7