4-methyl-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 631239
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(N(Cc1ncccc1C)C(C)C)c1c(ncnc1)C
• Canonical SMILES: CC(N(C(=O)c1cncnc1C)Cc1ncccc1C)C
• InChI: InChI=1S/C16H20N4O/c1-11(2)20(9-15-12(3)6-5-7-18-15)16(21)14-8-17-10-19-13(14)4/h5-8,10-11H,9H2,1-4H3
• InChIKey: GDPIAPLDBSRLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-isopropyl-4-methyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: N-isopropyl-4-methyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2971859
• LogD (pH = 7.4): 1.3534051
• Log P: 1.354175
• 摩尔折射率: 82.3277 cm^3
• 极化性: 30.96319 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.41
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4