5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 701355
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2c(sc(c2)C(=O)N)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C15H17N5O2S/c16-14(21)11-5-8-6-20(4-2-10(8)23-11)15(22)13-12-9(1-3-17-13)18-7-19-12/h5,7,13,17H,1-4,6H2,(H2,16,21)(H,18,19)
• InChIKey: DREQKXYJFXHCKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.779534
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7472014
• LogD (pH = 7.4): -0.5849138
• Log P: -0.47916508
• 摩尔折射率: 86.4168 cm^3
• 极化性: 32.409355 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.71
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 2