4-methyl-6-(4-{[2-(2-methylphenyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 319748
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(N2CCC(CC2)NCCc2c(C)cccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCc1ccccc1C
• InChI: InChI=1S/C19H27N5/c1-14-5-3-4-6-16(14)7-10-21-17-8-11-24(12-9-17)18-13-15(2)22-19(20)23-18/h3-6,13,17,21H,7-12H2,1-2H3,(H2,20,22,23)
• InChIKey: IQJGDBXZMXLNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[2-(2-methylphenyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[2-(2-methylphenyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[2-(2-methylphenyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1648874
• LogD (pH = 7.4): -0.44894055
• Log P: 2.903781
• 摩尔折射率: 101.2675 cm^3
• 极化性: 37.55598 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.06
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5