4-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 683929
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: Cc1ncncc1C(=O)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-16-19(13-22-15-23-16)20(25)24(14-18-8-5-10-21-12-18)11-9-17-6-3-2-4-7-17/h2-8,10,12-13,15H,9,11,14H2,1H3
• InChIKey: IFXGTECVMIOBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9267473
• LogD (pH = 7.4): 1.9980233
• Log P: 1.9990331
• 摩尔折射率: 98.0089 cm^3
• 极化性: 36.950825 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.51
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6