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

• ChemBase编号: 567468
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H17FN6O/c1-12-4-8-26-15(10-12)25-17(19(26)21)20(28)27-9-5-14-16(24-11-23-14)18(27)13-2-6-22-7-3-13/h2-4,6-8,10-11,18H,5,9H2,1H3,(H,23,24)
• InChIKey: LDIWULOZLHDMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5796497
• LogD (pH = 7.4): 1.1127659
• Log P: 1.1256998
• 摩尔折射率: 102.192 cm^3
• 极化性: 37.48892 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.77
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2