2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 654603
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)C(c2cc3c(OCO3)cc2)N(C)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)nc[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N4O3/c1-20(2)16(11-3-4-14-15(7-11)24-10-23-14)17(22)21-6-5-12-13(8-21)19-9-18-12/h3-4,7,9,16H,5-6,8,10H2,1-2H3,(H,18,19)
• InChIKey: CNCXOKXNQKMXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.444824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7145951
• LogD (pH = 7.4): 0.13592209
• Log P: 0.2868883
• 摩尔折射率: 88.1558 cm^3
• 极化性: 34.11084 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.63
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3