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 ID: 604478
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 6-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3347551
• LogD (pH = 7.4): 1.3211601
• Log P: 1.3352791
• Molar Refractivity: 101.8002 cm^3
• Polarizability: 37.147015 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.56
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 3