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

• ChemBase编号: 602608
• 分子式: C13H19N9S
• 平均质量: 333.41526
• 单一同位素质量: 333.14841265
• SMILES: c12c(c(nc(n1)CCC)NCCSc1n(nnn1)C)cnn2C
• Canonical SMILES: CCCc1nc(NCCSc2nnnn2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H19N9S/c1-4-5-10-16-11(9-8-15-21(2)12(9)17-10)14-6-7-23-13-18-19-20-22(13)3/h8H,4-7H2,1-3H3,(H,14,16,17)
• InChIKey: KJLJTJMLLCQLMP-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-propyl-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-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.893742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8216652
• LogD (pH = 7.4): 1.8218586
• Log P: 1.8218611
• 摩尔折射率: 116.2666 cm^3
• 极化性: 33.761997 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 7