1-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 389463
• 分子式: C15H16N10S
• 平均质量: 368.41954
• 单一同位素质量: 368.12801156
• SMILES: c12nc(nc(c1cnn2C)NCCSc1n(nnn1)C)c1ccncc1
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C15H16N10S/c1-24-14-11(9-18-24)13(17-7-8-26-15-21-22-23-25(15)2)19-12(20-14)10-3-5-16-6-4-10/h3-6,9H,7-8H2,1-2H3,(H,17,19,20)
• InChIKey: XQLGIOMYXXQITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.64903
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3601203
• LogD (pH = 7.4): 1.3621979
• Log P: 1.3622245
• 摩尔折射率: 135.6685 cm^3
• 极化性: 37.672436 Å^3
• 极化表面积: 112.12 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: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.16
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6