5-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 678873
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H24N4O3/c1-12-14(9-13(10-18)15(22)19-12)16(23)21-7-4-5-17(24,6-8-21)11-20(2)3/h9,24H,4-8,11H2,1-3H3,(H,19,22)
• InChIKey: IGZBQTAYVQRTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8730106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.746771
• LogD (pH = 7.4): -2.5174415
• Log P: -2.411453
• 摩尔折射率: 92.8104 cm^3
• 极化性: 34.540047 Å^3
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.41
• LOG S: -2.0
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3