6-[(2-methylpyrrolidin-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 484440
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(CCC1)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CC1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-5-4-10-26(15)14-18-8-9-19(22(28)25-18)21(27)24-13-16-11-17-6-2-3-7-20(17)23-12-16/h2-3,6-9,11-12,15H,4-5,10,13-14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: UHHWNYKMCFKMOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.183078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2224016
• LogD (pH = 7.4): 0.5601529
• Log P: 1.4623624
• 摩尔折射率: 110.4218 cm^3
• 极化性: 42.89422 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5