2-amino-3-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 758413
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1[nH]c3c(c1)cc(cc3)F)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H19FN6O/c1-3-26-17-16(24-19(26)21)8-12(9-22-17)18(27)25(2)10-14-7-11-6-13(20)4-5-15(11)23-14/h4-9,23H,3,10H2,1-2H3,(H2,21,24)
• InChIKey: QIMHMCRRPDENGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9934288
• LogD (pH = 7.4): 2.028564
• Log P: 2.0290322
• 摩尔折射率: 101.248 cm^3
• 极化性: 38.790634 Å^3
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -4.34
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4