2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-N-methylpentanamide

• ChemBase编号: 756189
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)Nc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H24N4O/c1-4-6-12(14(20)16-3)18-15-17-10(2)9-13(19-15)11-7-5-8-11/h9,11-12H,4-8H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: YDUQNYBGGLSWLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-N-methylpentanamide
• IUPAC传统名: 2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-N-methylpentanamide
• 别名: N~2~-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N~1~-methylnorvalinamide

理论计算性质

JChem

• Acid pKa: 12.405516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0506377
• LogD (pH = 7.4): 2.118037
• Log P: 2.1189768
• 摩尔折射率: 80.4677 cm^3
• 极化性: 30.260754 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.22
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6