1,3-dimethyl-6-(pyridin-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 674029
• 分子式: C16H17N9S
• 平均质量: 367.43148
• 单一同位素质量: 367.13276259
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCSc1[nH]nnc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCSc1cnn[nH]1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C16H17N9S/c1-10-13-15(18-7-8-26-12-9-19-24-22-12)20-14(11-3-5-17-6-4-11)21-16(13)25(2)23-10/h3-6,9H,7-8H2,1-2H3,(H,18,20,21)(H,19,22,24)
• InChIKey: AGUAWHOYGCCCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-(pyridin-4-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-6-(pyridin-4-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-6-(4-pyridinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.563904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3045442
• LogD (pH = 7.4): 1.0918304
• Log P: 1.3103371
• 摩尔折射率: 124.6078 cm^3
• 极化性: 38.5049 Å^3
• 极化表面积: 110.09 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: 2
• Log P: 0.69
• LOG S: -2.47
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6