2,3-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase ID: 326084
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCc1nc3c(c(n1)C)CCCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N5O/c1-13-14(2)25-20-12-16(8-9-19(20)24-13)22(28)23-11-10-21-26-15(3)17-6-4-5-7-18(17)27-21/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,28)
• InChIKey: HIZFMOAUKMEWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]quinoxaline-6-carboxamide
• Synonyms: 2,3-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6516213
• LogD (pH = 7.4): 2.652036
• Log P: 2.6520412
• Molar Refractivity: 107.7454 cm^3
• Polarizability: 42.149937 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.58
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4