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

• ChemBase编号: 388293
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: CC(Cn1c(CN2CCc3c(C2)nc[nH]3)nc2c1cccc2)C
• InChI: InChI=1S/C18H23N5/c1-13(2)9-23-17-6-4-3-5-15(17)21-18(23)11-22-8-7-14-16(10-22)20-12-19-14/h3-6,12-13H,7-11H2,1-2H3,(H,19,20)
• InChIKey: AAMIPQSQIBCLJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0184717
• LogD (pH = 7.4): 2.0687218
• Log P: 2.1607096
• 摩尔折射率: 91.8218 cm^3
• 极化性: 36.448803 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.15
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4