2-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 484344
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: C(=O)(c1c(c2nc(nc(c2)C(C)C)C)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C21H29N3O/c1-13(2)19-12-20(23-16(7)22-19)17-10-8-9-11-18(17)21(25)24(14(3)4)15(5)6/h8-15H,1-7H3
• InChIKey: MUUNMPXEYGFLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-(6-isopropyl-2-methylpyrimidin-4-yl)benzamide
• 别名: N,N-diisopropyl-2-(6-isopropyl-2-methylpyrimidin-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7529674
• LogD (pH = 7.4): 4.754533
• Log P: 4.754553
• 摩尔折射率: 103.1104 cm^3
• 极化性: 40.623917 Å^3
• 极化表面积: 46.09 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: 2.87
• LOG S: -4.13
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5