4-(2,2-dimethylpropyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 432843
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12C(N(Cc3cc4c(c(c3)OC)OCO4)CCc1[nH]cn2)CC(C)(C)C
• Canonical SMILES: COc1cc(CN2CCc3c(C2CC(C)(C)C)nc[nH]3)cc2c1OCO2
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)9-15-18-14(21-11-22-18)5-6-23(15)10-13-7-16(24-4)19-17(8-13)25-12-26-19/h7-8,11,15H,5-6,9-10,12H2,1-4H3,(H,21,22)
• InChIKey: AMORCOGOTKSOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2,2-dimethylpropyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2,2-dimethylpropyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.000092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.476056
• LogD (pH = 7.4): 2.7886817
• Log P: 2.9217894
• 摩尔折射率: 99.8161 cm^3
• 极化性: 39.00765 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.71
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5