N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 665940
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N(C(=O)c1cnc(nc1)c1ccncc1)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cnc(nc1)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H20N4O2/c1-27-19-5-3-2-4-16(19)14-25(18-6-7-18)21(26)17-12-23-20(24-13-17)15-8-10-22-11-9-15/h2-5,8-13,18H,6-7,14H2,1H3
• InChIKey: CSIGIQXLPJAAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3767407
• LogD (pH = 7.4): 2.3786578
• Log P: 2.3786824
• 摩尔折射率: 113.1353 cm^3
• 极化性: 39.501667 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.28
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6