N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 398689
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-16-5-3-4-6-18(16)15-25(11-12-27-2)21(26)19-13-23-20(24-14-19)17-7-9-22-10-8-17/h3-10,13-14H,11-12,15H2,1-2H3
• InChIKey: QOJDBOFJIQOCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-(2-methylbenzyl)-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): 2.5177813
• LogD (pH = 7.4): 2.519699
• Log P: 2.5197237
• 摩尔折射率: 115.5456 cm^3
• 极化性: 40.171097 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.15
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7