3-ethyl-6-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 441814
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3c([nH]c4c3cc(cc4)F)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)c1cc(F)ccc1[nH]2
• InChI: InChI=1S/C20H19FN6O/c1-2-27-18-17(25-20(27)22)7-11(9-23-18)19(28)26-6-5-16-14(10-26)13-8-12(21)3-4-15(13)24-16/h3-4,7-9,24H,2,5-6,10H2,1H3,(H2,22,25)
• InChIKey: LKJDXBNXFIPVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.586558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8046207
• LogD (pH = 7.4): 1.839751
• Log P: 1.8402194
• 摩尔折射率: 104.668 cm^3
• 极化性: 39.902977 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: 1.0
• LOG S: -4.8
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 2