2-(4-cyclobutyl-6-methylpyrimidin-2-yl)benzamide

• ChemBase编号: 557730
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(nc(cc(n1)C)C1CCC1)c1c(C(=O)N)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1C(=O)N)C1CCC1
• InChI: InChI=1S/C16H17N3O/c1-10-9-14(11-5-4-6-11)19-16(18-10)13-8-3-2-7-12(13)15(17)20/h2-3,7-9,11H,4-6H2,1H3,(H2,17,20)
• InChIKey: WEISCKYOVYATGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)benzamide
• IUPAC传统名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)benzamide
• 别名: 2-(4-cyclobutyl-6-methylpyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.384724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7122061
• LogD (pH = 7.4): 2.7126217
• Log P: 2.712627
• 摩尔折射率: 88.395 cm^3
• 极化性: 29.97346 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: 2.14
• LOG S: -2.98
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3