6-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 452017
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1oc(cc1)C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)Cc1ccc(o1)C
• InChI: InChI=1S/C24H24N4O3/c1-16-7-9-20(31-16)15-28(2)14-19-8-10-21(24(30)27-19)23(29)26-13-17-11-18-5-3-4-6-22(18)25-12-17/h3-12H,13-15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: LJHZHJHYHSLHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22236003
• LogD (pH = 7.4): 1.6044343
• Log P: 1.7511566
• 摩尔折射率: 120.6152 cm^3
• 极化性: 46.309006 Å^3
• 极化表面积: 87.47 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: 1.34
• LOG S: -3.38
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7