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

• ChemBase编号: 381596
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCN1C(=O)NCC1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCN1CCNC1=O
• InChI: InChI=1S/C15H15N5O3/c1-23-13-10(9-16)8-11-12(18-13)2-4-19(14(11)21)6-7-20-5-3-17-15(20)22/h2,4,8H,3,5-7H2,1H3,(H,17,22)
• InChIKey: APFWWEKGMJQJQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17907873
• LogD (pH = 7.4): -0.17908496
• Log P: -0.17907862
• 摩尔折射率: 82.1215 cm^3
• 极化性: 30.328882 Å^3
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 100.25 Å^2
• 可自由旋转的化学键: 4