2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 642739
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(C(=O)N(C(C)C)C(C)C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1nc2c([nH]1)CCNC2)C(C)C)C
• InChI: InChI=1S/C19H26N4O/c1-12(2)23(13(3)4)19(24)15-8-6-5-7-14(15)18-21-16-9-10-20-11-17(16)22-18/h5-8,12-13,20H,9-11H2,1-4H3,(H,21,22)
• InChIKey: FCFUPLQARHVKHZ-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-2-yl}-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-N,N-diisopropylbenzamide
• 别名: N,N-diisopropyl-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.943235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46147794
• LogD (pH = 7.4): 1.2664044
• Log P: 2.0953133
• 摩尔折射率: 107.3443 cm^3
• 极化性: 37.540096 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.49
• LOG S: -2.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4