2-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 787354
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c12c(c(=O)[nH]c(n1)CCNc1c3c(n(nc3C)C)ncn1)c(c(s2)C)C
• Canonical SMILES: O=c1[nH]c(CCNc2ncnc3c2c(C)nn3C)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H19N7OS/c1-8-10(3)26-17-12(8)16(25)21-11(22-17)5-6-18-14-13-9(2)23-24(4)15(13)20-7-19-14/h7H,5-6H2,1-4H3,(H,18,19,20)(H,21,22,25)
• InChIKey: FSQAVEJQINUGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-[2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.526993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0084587
• LogD (pH = 7.4): 1.8412478
• Log P: 1.8800436
• 摩尔折射率: 114.8982 cm^3
• 极化性: 37.03755 Å^3
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4