N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 738741
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cnc(nc1)c1cccnc1)C(C)C
• InChI: InChI=1S/C21H22N4O/c1-15(2)25(14-17-7-4-6-16(3)10-17)21(26)19-12-23-20(24-13-19)18-8-5-9-22-11-18/h4-13,15H,14H2,1-3H3
• InChIKey: QFYVRNXRIUBCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3907545
• LogD (pH = 7.4): 3.398962
• Log P: 3.399068
• 摩尔折射率: 113.6695 cm^3
• 极化性: 39.49245 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5