N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 673939
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(N(C(c1cc(OC)ccc1)C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1cnc(nc1)c1cccnc1)C)C
• InChI: InChI=1S/C20H20N4O2/c1-14(15-6-4-8-18(10-15)26-3)24(2)20(25)17-12-22-19(23-13-17)16-7-5-9-21-11-16/h4-14H,1-3H3
• InChIKey: LMBURSYLEBJJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3450787
• LogD (pH = 7.4): 2.353287
• Log P: 2.3533928
• 摩尔折射率: 110.3429 cm^3
• 极化性: 38.39019 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5