N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2-methylpropanamide

• ChemBase编号: 427814
• 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)NCCNC(=O)C(C)C
• Canonical SMILES: Cc1nc(NCCNC(=O)C(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C15H24N4O/c1-10(2)14(20)16-7-8-17-15-18-11(3)9-13(19-15)12-5-4-6-12/h9-10,12H,4-8H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: WCBGVQJBJWCKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2-methylpropanamide
• 别名: N-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.233804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8670262
• LogD (pH = 7.4): 1.9525793
• Log P: 1.9537897
• 摩尔折射率: 80.6403 cm^3
• 极化性: 30.260992 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: 1.99
• LOG S: -2.92
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6