2-[methyl(pyridin-3-ylmethyl)amino]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 610385
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CN(Cc1cnccc1)C)C2
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-25(13-16-6-5-10-22-12-16)15-20(27)26-11-9-18-19(14-26)24-21(23-18)17-7-3-2-4-8-17/h2-8,10,12H,9,11,13-15H2,1H3,(H,23,24)
• InChIKey: SMCKSPWIJGYRQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2338769
• LogD (pH = 7.4): 1.1698596
• Log P: 1.2587963
• 摩尔折射率: 115.5883 cm^3
• 极化性: 41.00134 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5