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

• ChemBase编号: 604478
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H19N5O2/c1-12-14-4-2-3-5-16(14)23-18(22-12)7-9-25-8-6-17-15(20(25)27)10-13(11-21)19(26)24-17/h6,8,10H,2-5,7,9H2,1H3,(H,24,26)
• InChIKey: BMQICXAALSJQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3347551
• LogD (pH = 7.4): 1.3211601
• Log P: 1.3352791
• 摩尔折射率: 101.8002 cm^3
• 极化性: 37.147015 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.56
• 极化表面积: 104.43 Å^2
• 可自由旋转的化学键: 3