N-[(5-fluoro-1H-indol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 615842
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C19H17FN4O/c1-12-3-6-18-22-17(11-24(18)9-12)19(25)23(2)10-15-8-13-7-14(20)4-5-16(13)21-15/h3-9,11,21H,10H2,1-2H3
• InChIKey: GLRKZVZRBNGWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8338468
• LogD (pH = 7.4): 2.8426385
• Log P: 2.8427517
• 摩尔折射率: 95.2704 cm^3
• 极化性: 36.014168 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.71
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3