4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 666541
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H19N5O/c24-18(17-16-14(5-7-19-17)20-10-21-16)23-8-6-12-11-3-1-2-4-13(11)22-15(12)9-23/h1-4,10,17,19,22H,5-9H2,(H,20,21)
• InChIKey: KZXYCJNCMDYVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 12.887359
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.62437546
• LogD (pH = 7.4): 0.53789276
• Log P: 0.64363694
• 摩尔折射率: 91.518 cm^3
• 极化性: 36.022503 Å^3
• 极化表面积: 76.81 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: 3
• Log P: 0.2
• LOG S: -3.02
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 1