2-methoxy-5-oxo-6-[3-(3-oxopiperazin-1-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 669259
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCN1CC(=O)NCC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCN1CCNC(=O)C1
• InChI: InChI=1S/C17H19N5O3/c1-25-16-12(10-18)9-13-14(20-16)3-7-22(17(13)24)6-2-5-21-8-4-19-15(23)11-21/h3,7,9H,2,4-6,8,11H2,1H3,(H,19,23)
• InChIKey: JTWDKBBLPOXCTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-oxo-6-[3-(3-oxopiperazin-1-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-5-oxo-6-[3-(3-oxopiperazin-1-yl)propyl]-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-5-oxo-6-[3-(3-oxopiperazin-1-yl)propyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.7434635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1171913
• LogD (pH = 7.4): -0.36782146
• Log P: -0.341427
• 摩尔折射率: 91.9458 cm^3
• 极化性: 34.36057 Å^3
• 极化表面积: 98.56 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.5
• 极化表面积: 100.25 Å^2
• 可自由旋转的化学键: 5