4-cyclobutyl-N-[(1-ethylpiperidin-3-yl)methyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 705988
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H28N4/c1-3-21-9-5-6-14(12-21)11-18-17-19-13(2)10-16(20-17)15-7-4-8-15/h10,14-15H,3-9,11-12H2,1-2H3,(H,18,19,20)
• InChIKey: PNVABEPCGMLLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[(1-ethylpiperidin-3-yl)methyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[(1-ethylpiperidin-3-yl)methyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[(1-ethylpiperidin-3-yl)methyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.982022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7320719
• LogD (pH = 7.4): 0.8668245
• Log P: 2.5741763
• 摩尔折射率: 88.9642 cm^3
• 极化性: 33.53521 Å^3
• 极化表面积: 41.05 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: 3.43
• LOG S: -3.23
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5