4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]benzamide

• ChemBase编号: 763935
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c1(c(cnc(n1)C)C(C)C)c1ccc(C(=O)N)cc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccc(cc1)C(=O)N)C(C)C
• InChI: InChI=1S/C15H17N3O/c1-9(2)13-8-17-10(3)18-14(13)11-4-6-12(7-5-11)15(16)19/h4-9H,1-3H3,(H2,16,19)
• InChIKey: WEAAOKROLBKZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(propan-2-yl)pyrimidin-4-yl]benzamide
• IUPAC传统名: 4-(5-isopropyl-2-methylpyrimidin-4-yl)benzamide
• 别名: 4-(5-isopropyl-2-methylpyrimidin-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.211392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.603673
• LogD (pH = 7.4): 2.60443
• Log P: 2.6044397
• 摩尔折射率: 75.3801 cm^3
• 极化性: 29.54561 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.44
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3