5-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 534295
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(=O)c2c(ncn1CCNc1[nH]c(=O)cc(n1)C)cccc2C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1cnc2c(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H17N5O2/c1-10-4-3-5-12-14(10)15(23)21(9-18-12)7-6-17-16-19-11(2)8-13(22)20-16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,19,20,22)
• InChIKey: WKDMYYYWRCQHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-methyl-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}quinazolin-4-one
• Synonyms: 5-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95068294
• LogD (pH = 7.4): 0.9764748
• Log P: 0.9845336
• Molar Refractivity: 89.6105 cm^3
• Polarizability: 31.770546 Å^3
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.31
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4