3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]-N-methylpropanamide

• ChemBase编号: 745201
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C14H22N4O/c1-10-9-12(11-5-4-6-11)17-14(16-10)18(3)8-7-13(19)15-2/h9,11H,4-8H2,1-3H3,(H,15,19)
• InChIKey: DJXMXAPUUTZEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]-N-methylpropanamide
• IUPAC传统名: 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]-N-methylpropanamide
• 别名: N~3~-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.554885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.392524
• LogD (pH = 7.4): 1.4545476
• Log P: 1.4554001
• 摩尔折射率: 75.783 cm^3
• 极化性: 28.42192 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.96
• LOG S: -2.79
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5