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

• ChemBase编号: 553335
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CN(C)C)C2
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C15H19N5O/c1-19(2)10-14(21)20-7-5-12-13(9-20)18-15(17-12)11-4-3-6-16-8-11/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,17,18)
• InChIKey: XFLDIWLGHQLVRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.46567672
• 摩尔折射率: 90.9757 cm^3
• 极化性: 31.404175 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.449951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6245282
• LogD (pH = 7.4): -0.82146734

Provided by Chembridge

• Log P: 0.24
• LOG S: -2.8
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1