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

• ChemBase编号: 718495
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)Nc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H26N4/c1-3-20-9-5-8-14(11-20)18-16-17-12(2)10-15(19-16)13-6-4-7-13/h10,13-14H,3-9,11H2,1-2H3,(H,17,18,19)
• InChIKey: NAFXLEQQDFXEIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31650728
• LogD (pH = 7.4): 1.4470655
• Log P: 2.5294218
• 摩尔折射率: 84.0242 cm^3
• 极化性: 31.691372 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.96
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4