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

• ChemBase编号: 421493
• 分子式: C18H18FN7O
• 平均质量: 367.3802232
• 单一同位素质量: 367.15568645
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1nc3c([nH]1)cc(cc3)F)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H18FN7O/c1-3-26-16-14(24-18(26)20)6-10(8-21-16)17(27)25(2)9-15-22-12-5-4-11(19)7-13(12)23-15/h4-8H,3,9H2,1-2H3,(H2,20,24)(H,22,23)
• InChIKey: FZUXTIRVRLULPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -3.65
• 极化表面积: 105.72 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.068996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1843756
• LogD (pH = 7.4): 1.3668635
• Log P: 1.3696938
• 摩尔折射率: 98.5215 cm^3
• 极化性: 37.920956 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 4