N-cycloheptyl-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 452325
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)NC1CCCCCC1
• Canonical SMILES: Cc1nc(NC2CCCCCC2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C17H28N4/c1-13-19-16(14-7-6-10-18-12-14)11-17(20-13)21-15-8-4-2-3-5-9-15/h11,14-15,18H,2-10,12H2,1H3,(H,19,20,21)
• InChIKey: FNDWRSXAUBFFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-cycloheptyl-2-methyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-cycloheptyl-2-methyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23903319
• LogD (pH = 7.4): 0.9469348
• Log P: 3.2173483
• 摩尔折射率: 88.3383 cm^3
• 极化性: 33.5318 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -3.66
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3