3-ethyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 343443
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3c(c4c([nH]3)cccc4)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H20N6O/c1-2-26-18-16(24-20(26)21)9-12(10-22-18)19(27)25-8-7-14-13-5-3-4-6-15(13)23-17(14)11-25/h3-6,9-10,23H,2,7-8,11H2,1H3,(H2,21,24)
• InChIKey: HVKPOIFDXYSGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8906215
• LogD (pH = 7.4): 1.9257506
• Log P: 1.9262189
• 摩尔折射率: 104.3412 cm^3
• 极化性: 40.252163 Å^3
• 极化表面积: 92.83 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -4.5
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 2