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

• ChemBase编号: 558049
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CN(Cc1cnccc1)C)C2)c1c[nH]nc1
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cc1cccnc1
• InChI: InChI=1S/C18H21N7O/c1-24(10-13-3-2-5-19-7-13)12-17(26)25-6-4-15-16(11-25)23-18(22-15)14-8-20-21-9-14/h2-3,5,7-9H,4,6,10-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: UIPWCFVEBRRREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[2-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: N-methyl-2-oxo-2-[2-(1H-pyrazol-4-yl)-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: 11.113629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8036964
• LogD (pH = 7.4): -0.5235887
• Log P: -0.43701962
• 摩尔折射率: 109.2757 cm^3
• 极化性: 37.810993 Å^3
• 极化表面积: 93.8 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: 2
• Log P: 0.43
• LOG S: -0.83
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5