6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-9H-purin-2-amine

• ChemBase编号: 477921
• 分子式: C15H21N9S
• 平均质量: 359.45254
• 单一同位素质量: 359.16406272
• SMILES: n1(c(nnc1SC)CC1CCN(c2c3c(nc(n2)N)[nH]cn3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H21N9S/c1-23-10(21-22-15(23)25-2)7-9-3-5-24(6-4-9)13-11-12(18-8-17-11)19-14(16)20-13/h8-9H,3-7H2,1-2H3,(H3,16,17,18,19,20)
• InChIKey: UYCOPSOBYDWITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-9H-purin-2-amine
• IUPAC传统名: 6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-9H-purin-2-amine
• 别名: 6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.7058935
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2937211
• LogD (pH = 7.4): 1.2924608
• Log P: 1.294407
• 摩尔折射率: 102.0858 cm^3
• 极化性: 36.950314 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 4