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

• ChemBase编号: 390116
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(C(=O)N)C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(C(C(=O)N)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H23N5O3/c1-13(19(22)27)26(2)12-16-7-8-17(21(29)25-16)20(28)24-11-14-9-15-5-3-4-6-18(15)23-10-14/h3-10,13H,11-12H2,1-2H3,(H2,22,27)(H,24,28)(H,25,29)
• InChIKey: UTXBFPXJQDRONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.165122
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0164019
• LogD (pH = 7.4): -0.041487414
• Log P: 0.006680429
• 摩尔折射率: 110.8627 cm^3
• 极化性: 42.975746 Å^3
• 极化表面积: 117.42 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: 3
• Log P: -1.05
• LOG S: -2.48
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 7