4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-5,6-dimethylthieno[2,3-d]pyrimidine

• ChemBase编号: 860836
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c12c(sc(c2C)C)ncnc1N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H15N5S/c1-8-9(2)20-14-12(8)13(17-7-18-14)19-4-3-10-11(5-19)16-6-15-10/h6-7H,3-5H2,1-2H3,(H,15,16)
• InChIKey: YNHPNAYQLYYBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-5,6-dimethylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-5,6-dimethylthieno[2,3-d]pyrimidine
• 别名: 5,6-dimethyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.035455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7537584
• LogD (pH = 7.4): 2.5144515
• Log P: 2.573669
• 摩尔折射率: 81.1973 cm^3
• 极化性: 29.840073 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.53
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 1