N-[2-(diethylamino)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 593303
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1ccc([nH]c1=O)C(C)C)CC
• InChI: InChI=1S/C15H25N3O2/c1-5-18(6-2)10-9-16-14(19)12-7-8-13(11(3)4)17-15(12)20/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: QZNURGPQNRLHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.704296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3785598
• LogD (pH = 7.4): -0.80518717
• Log P: 0.7274745
• 摩尔折射率: 83.1695 cm^3
• 极化性: 31.08857 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.26
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7