2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 760506
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C1c3nc[nH]c3CCN1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H21N5O2/c1-26-11-2-3-14-12(8-11)13-9-24(7-5-15(13)23-14)19(25)18-17-16(4-6-20-18)21-10-22-17/h2-3,8,10,18,20,23H,4-7,9H2,1H3,(H,21,22)
• InChIKey: QBAWDUZIVJJMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-methoxy-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 12.888311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.010772
• LogD (pH = 7.4): 0.15151508
• Log P: 0.25726423
• 摩尔折射率: 98.0916 cm^3
• 极化性: 38.534016 Å^3
• 极化表面积: 86.04 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: 0.12
• LOG S: -3.17
• 极化表面积: 86.04 Å^2
• 可自由旋转的化学键: 2