2,4-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 648586
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-16-20(14-23-17(2)24-16)21(26)25(15-19-10-6-7-12-22-19)13-11-18-8-4-3-5-9-18/h3-10,12,14H,11,13,15H2,1-2H3
• InChIKey: NUGGSABANYUXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-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): 2.6375923
• LogD (pH = 7.4): 2.65539
• Log P: 2.6556218
• 摩尔折射率: 102.1111 cm^3
• 极化性: 38.717335 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: 2.34
• LOG S: -2.42
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6