4-methyl-6-[3-(3-methylphenyl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 474792
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1c(N2CC(c3cc(ccc3)C)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H22N4/c1-12-5-3-6-14(9-12)15-7-4-8-21(11-15)16-10-13(2)19-17(18)20-16/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3,(H2,18,19,20)
• InChIKey: LDUVDEMRRBYURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(3-methylphenyl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(3-methylphenyl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(3-methylphenyl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.021906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7543874
• LogD (pH = 7.4): 2.8918
• Log P: 3.5960314
• 摩尔折射率: 88.4521 cm^3
• 极化性: 32.341797 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: 3.75
• LOG S: -4.8
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2