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

• ChemBase编号: 791689
• 分子式: C14H14ClN5
• 平均质量: 287.74746
• 单一同位素质量: 287.09377315
• SMILES: n12c(C3c4nc[nH]c4CCN3)c(nc1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H14ClN5/c1-8-14(20-6-9(15)2-3-11(20)19-8)13-12-10(4-5-16-13)17-7-18-12/h2-3,6-7,13,16H,4-5H2,1H3,(H,17,18)
• InChIKey: UCEYGQAXINWEHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.043309
• LogD (pH = 7.4): 0.44997236
• Log P: 0.60393363
• 摩尔折射率: 78.5462 cm^3
• 极化性: 29.583004 Å^3
• 极化表面积: 58.01 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: 2
• Log P: 0.76
• LOG S: -0.94
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 1