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

• ChemBase编号: 431794
• 分子式: C16H18N10S
• 平均质量: 382.44612
• 单一同位素质量: 382.14366163
• SMILES: c12c(c(nc(n1)c1cnccc1)NCCSc1n(nnn1)C)c(nn2C)C
• Canonical SMILES: Cn1nnnc1SCCNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C16H18N10S/c1-10-12-14(18-7-8-27-16-21-23-24-26(16)3)19-13(11-5-4-6-17-9-11)20-15(12)25(2)22-10/h4-6,9H,7-8H2,1-3H3,(H,18,19,20)
• InChIKey: RHEXPKWLZMVQKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.499527
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.5546771
• LogD (pH = 7.4): 1.562847
• Log P: 1.5629524
• 摩尔折射率: 140.26 cm^3
• 极化性: 39.43232 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: 0.61
• LOG S: -2.51
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6