4-methyl-6-(4-phenylpiperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 819743
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1c(N2CCC(CC2)c2ccccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-12-11-15(19-16(17)18-12)20-9-7-14(8-10-20)13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3,(H2,17,18,19)
• InChIKey: FWVWLBZYZZPNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-phenylpiperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-phenylpiperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-phenylpiperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.02274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.161997
• LogD (pH = 7.4): 2.296509
• Log P: 3.0046563
• 摩尔折射率: 83.4879 cm^3
• 极化性: 30.57705 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: 3.28
• LOG S: -4.23
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2