5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 640647
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: c12c(sc(c2C)C)ncnc1N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H16N6S/c1-10-11(2)23-16-14(10)15(18-9-19-16)21-4-3-5-22-13(8-21)6-12(7-17)20-22/h6,9H,3-5,8H2,1-2H3
• InChIKey: BVHMAEPYMUQZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3514228
• LogD (pH = 7.4): 3.3576417
• Log P: 3.3577216
• 摩尔折射率: 102.4941 cm^3
• 极化性: 33.52122 Å^3
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 1