1-(9H-purin-6-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase编号: 606918
• 分子式: C14H19N9S
• 平均质量: 345.42596
• 单一同位素质量: 345.14841265
• SMILES: c12c(N3CCC(CC3)NCCSc3ncn[nH]3)ncnc1[nH]cn2
• Canonical SMILES: C(NC1CCN(CC1)c1ncnc2c1nc[nH]2)CSc1ncn[nH]1
• InChI: InChI=1S/C14H19N9S/c1-4-23(13-11-12(17-7-16-11)18-8-19-13)5-2-10(1)15-3-6-24-14-20-9-21-22-14/h7-10,15H,1-6H2,(H,20,21,22)(H,16,17,18,19)
• InChIKey: XTMBNNNXEALWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-purin-6-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(9H-purin-6-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidin-4-amine
• 别名: 1-(9H-purin-6-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.217819
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.5946012
• LogD (pH = 7.4): -1.3380378
• Log P: -1.1928177
• 摩尔折射率: 95.8698 cm^3
• 极化性: 35.643665 Å^3
• 极化表面积: 111.3 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: 6
• 质子供体: 3
• Log P: 1.1
• LOG S: -1.65
• 极化表面积: 111.3 Å^2
• 可自由旋转的化学键: 6