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

• ChemBase编号: 738037
• 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)NCC1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H28N4/c1-3-21-10-5-4-9-15(21)12-18-17-19-13(2)11-16(20-17)14-7-6-8-14/h11,14-15H,3-10,12H2,1-2H3,(H,18,19,20)
• InChIKey: ZNYABKCLIVVSEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3958645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07215113
• LogD (pH = 7.4): 1.6328187
• Log P: 2.9739904
• 摩尔折射率: 88.6252 cm^3
• 极化性: 33.535183 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: 3.6
• LOG S: -3.37
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5