4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 844976
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1c(N2CC(c3ccccc3)(CCC2)C)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-16(13-6-3-2-4-7-13)9-5-11-20(12-16)14-8-10-18-15(17)19-14/h2-4,6-8,10H,5,9,11-12H2,1H3,(H2,17,18,19)
• InChIKey: KNFYSUJDUTVKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine
• 别名: 4-(3-methyl-3-phenylpiperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.830124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0145545
• LogD (pH = 7.4): 3.0835404
• Log P: 3.3292408
• 摩尔折射率: 83.2175 cm^3
• 极化性: 30.654617 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: 3.37
• LOG S: -4.15
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2