3-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 555243
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H16FN5O/c1-10-5-4-7-12-19-14(15(17)22(10)12)16(23)20-13-9-18-11-6-2-3-8-21(11)13/h4-5,7,9H,2-3,6,8H2,1H3,(H,20,23)
• InChIKey: XVSSKQIBMUDQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.305548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8054984
• LogD (pH = 7.4): 1.4297125
• Log P: 1.4574454
• 摩尔折射率: 85.4603 cm^3
• 极化性: 30.691776 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 1.69
• LOG S: -2.93
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2