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

• ChemBase编号: 844633
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(n(nc1CO)CC)CCN(c1c3c(sc(c3C)C)ncn1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ncnc2c1c(C)c(s2)C)CC
• InChI: InChI=1S/C17H21N5OS/c1-4-22-14-5-6-21(7-12(14)13(8-23)20-22)16-15-10(2)11(3)24-17(15)19-9-18-16/h9,23H,4-8H2,1-3H3
• InChIKey: JNHJGILSAQDYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.703011
• LogD (pH = 7.4): 2.7093754
• Log P: 2.7094574
• 摩尔折射率: 108.7104 cm^3
• 极化性: 35.90023 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: 1.55
• LOG S: -3.03
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3