N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 637485
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCc1c2c([nH]c1C)c(cc(c2)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)c1ccc3n(c1)cc(n3)C)c([nH]2)C
• InChI: InChI=1S/C20H18F2N4O/c1-11-9-26-10-13(3-4-18(26)24-11)20(27)23-6-5-15-12(2)25-19-16(15)7-14(21)8-17(19)22/h3-4,7-10,25H,5-6H2,1-2H3,(H,23,27)
• InChIKey: MDATWZCDQLBTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.153838
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9050015
• LogD (pH = 7.4): 2.541018
• Log P: 2.5620975
• 摩尔折射率: 100.5396 cm^3
• 极化性: 37.461502 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.67
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4