6-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 758752
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: N1(c2cc(ncn2)N)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-16(13-6-3-2-4-7-13)8-5-9-20(11-16)15-10-14(17)18-12-19-15/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H2,17,18,19)
• InChIKey: CNFSEILQKGKEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-4-amine
• 别名: 6-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7102014
• LogD (pH = 7.4): 3.0302815
• Log P: 3.2449121
• 摩尔折射率: 83.585 cm^3
• 极化性: 30.650469 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.42
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2