3-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methylimidazo[1,2-a]pyridine

• ChemBase编号: 373428
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H14FN5O/c1-9-3-2-4-12-19-13(14(16)21(9)12)15(22)20-6-5-10-11(7-20)18-8-17-10/h2-4,8H,5-7H2,1H3,(H,17,18)
• InChIKey: VSIJWQBCPWSKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methylimidazo[1,2-a]pyridine
• IUPAC传统名: 3-fluoro-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methylimidazo[1,2-a]pyridine
• 别名: 5-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43816558
• LogD (pH = 7.4): 0.07641987
• Log P: 0.09308273
• 摩尔折射率: 80.0995 cm^3
• 极化性: 28.83491 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.55
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1