1-ethyl-4,6-dimethyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 711515
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCCN1CCNC(=O)C1)C
• InChI: InChI=1S/C17H26N4O3/c1-4-21-13(3)10-12(2)15(17(21)24)16(23)19-6-5-8-20-9-7-18-14(22)11-20/h10H,4-9,11H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: YKDMFVJUUBHZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]pyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-2-oxo-N-[3-(3-oxopiperazin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.134195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0253103
• LogD (pH = 7.4): -1.1855755
• Log P: -1.1514475
• 摩尔折射率: 94.3039 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.1
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6