6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 414071
• 分子式: C23H24N6O2
• 平均质量: 416.47566
• 单一同位素质量: 416.19607404
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cn(nc1)C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C23H24N6O2/c1-28(13-17-12-26-29(2)14-17)15-19-7-8-20(23(31)27-19)22(30)25-11-16-9-18-5-3-4-6-21(18)24-10-16/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,30)(H,27,31)
• InChIKey: XRELLQPUHIYQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.16766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43009275
• LogD (pH = 7.4): 0.8183768
• Log P: 0.91920865
• 摩尔折射率: 131.978 cm^3
• 极化性: 46.247597 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -3.26
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7