2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 829059
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(c2c(C(=O)N(C(C)C)C(C)C)cccc2)ncc(c1N(C)C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ncc(c(n1)N(C)C)C)C(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)24(14(3)4)20(25)17-11-9-8-10-16(17)18-21-12-15(5)19(22-18)23(6)7/h8-14H,1-7H3
• InChIKey: PAAYYAZMQFFRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-diisopropylbenzamide
• 别名: 2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-N,N-diisopropylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4432554
• LogD (pH = 7.4): 4.4953446
• Log P: 4.496052
• 摩尔折射率: 115.1233 cm^3
• 极化性: 39.289993 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5