6-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 685739
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c12c(=O)n(Cc3c4c(cnc3C)CNCC4)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H17N5O2/c1-11-16(14-2-4-21-8-13(14)9-22-11)10-24-5-3-17-15(19(24)26)6-12(7-20)18(25)23-17/h3,5-6,9,21H,2,4,8,10H2,1H3,(H,23,25)
• InChIKey: WGHGKJSCJPFGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.563182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7552567
• LogD (pH = 7.4): -2.2150743
• Log P: -1.2809143
• 摩尔折射率: 98.2681 cm^3
• 极化性: 35.941628 Å^3
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -0.56
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 2