2-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 772334
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(nc2c(n1C)cccc2)c1oc(C2c3nc[nH]c3CCN2)cc1
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H17N5O/c1-23-13-5-3-2-4-11(13)22-18(23)15-7-6-14(24-15)17-16-12(8-9-19-17)20-10-21-16/h2-7,10,17,19H,8-9H2,1H3,(H,20,21)
• InChIKey: GTCUPRNLYDVGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)-1-methyl-1,3-benzodiazole
• 别名: 4-[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.918439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.55457014
• LogD (pH = 7.4): 1.5963451
• Log P: 1.6771663
• 摩尔折射率: 100.5712 cm^3
• 极化性: 36.208942 Å^3
• 极化表面积: 71.67 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: 2
• Log P: 1.68
• LOG S: -1.95
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 2