6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 373067
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c12c(sc(c1C)C(=O)N1Cc3c([nH]cn3)CC1)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H15N5O2S/c1-7-11-13(21)18-8(2)19-14(11)23-12(7)15(22)20-4-3-9-10(5-20)17-6-16-9/h6H,3-5H2,1-2H3,(H,16,17)(H,18,19,21)
• InChIKey: CFZYLXBMJONJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2,5-dimethyl-6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.5441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44885844
• LogD (pH = 7.4): 0.062994316
• Log P: 0.08239481
• 摩尔折射率: 87.6954 cm^3
• 极化性: 31.431158 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.47
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 1