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

• ChemBase编号: 583025
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: n1c(N2CCC(CC2)NCCSc2ncccc2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCSc1ccccn1
• InChI: InChI=1S/C17H24N6S/c1-13-12-15(22-17(18)21-13)23-9-5-14(6-10-23)19-8-11-24-16-4-2-3-7-20-16/h2-4,7,12,14,19H,5-6,8-11H2,1H3,(H2,18,21,22)
• InChIKey: ASAIAKXCKJWOBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0936208
• LogD (pH = 7.4): -0.8763852
• Log P: 1.924263
• 摩尔折射率: 102.0664 cm^3
• 极化性: 38.021473 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.34
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6