(1-ethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 659075
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(n(nc1CO)CC)CCN(c1c3c(nc(n1)C)ccs3)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc(C)nc2c1scc2)CC
• InChI: InChI=1S/C16H19N5OS/c1-3-21-14-4-6-20(8-11(14)13(9-22)19-21)16-15-12(5-7-23-15)17-10(2)18-16/h5,7,22H,3-4,6,8-9H2,1-2H3
• InChIKey: ZOBUAXJPYWDEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-ethyl-5-(2-methylthieno[3,2-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.011134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0867202
• LogD (pH = 7.4): 2.1519186
• Log P: 2.1528172
• 摩尔折射率: 102.9127 cm^3
• 极化性: 34.7934 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.91
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3