4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 362773
• 分子式: C21H24N6S
• 平均质量: 392.52046
• 单一同位素质量: 392.1783158
• SMILES: n1c(nccc1C1CCN(Cc2cnc(nc2)SCc2ccccc2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C21H24N6S/c22-20-23-9-6-19(26-20)18-7-10-27(11-8-18)14-17-12-24-21(25-13-17)28-15-16-4-2-1-3-5-16/h1-6,9,12-13,18H,7-8,10-11,14-15H2,(H2,22,23,26)
• InChIKey: DFUKLICBHHTEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1-{[2-(benzylthio)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4053386
• LogD (pH = 7.4): 2.975921
• Log P: 3.2462525
• 摩尔折射率: 116.3301 cm^3
• 极化性: 43.76333 Å^3
• 极化表面积: 80.82 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.74
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 6