4-methoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 764685
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(nc(c2)OC)N)CC1)C
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C15H23N7OS/c1-21-12(19-20-15(21)24-3)8-10-4-6-22(7-5-10)11-9-13(23-2)18-14(16)17-11/h9-10H,4-8H2,1-3H3,(H2,16,17,18)
• InChIKey: AMMVSCXLVNOCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methoxy-6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.355644
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.75232375
• LogD (pH = 7.4): 1.9564608
• Log P: 2.0774732
• 摩尔折射率: 99.9994 cm^3
• 极化性: 35.82315 Å^3
• 极化表面积: 94.98 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.36
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 5