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

• ChemBase编号: 505929
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c12c(nc(nc1N(Cc1nc3c(c(=O)[nH]1)scc3)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2nc3ccsc3c(=O)[nH]2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N7OS/c1-4-5-12-20-15(10-8-18-24(3)16(10)21-12)23(2)9-13-19-11-6-7-26-14(11)17(25)22-13/h6-8H,4-5,9H2,1-3H3,(H,19,22,25)
• InChIKey: ZUWJDCPWPCSSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-{[methyl({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl})amino]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[methyl(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.968252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.471002
• LogD (pH = 7.4): 2.4788575
• Log P: 2.4894145
• 摩尔折射率: 114.2211 cm^3
• 极化性: 37.18975 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5