N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide

• ChemBase ID: 616950
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H19N5O3S/c1-10-8-15(24)22-18(19-10)27-11(2)17(26)23(3)9-14-20-13-7-5-4-6-12(13)16(25)21-14/h4-8,11H,9H2,1-3H3,(H,19,22,24)(H,20,21,25)
• InChIKey: PURDYIZYZVVQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• Synonyms: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6497755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91682315
• LogD (pH = 7.4): 0.89644
• Log P: 0.9175021
• Molar Refractivity: 106.2606 cm^3
• Polarizability: 38.7179 Å^3
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -3.13
• Polar Surface Area: 111.81 Å^2
• Rotatable Bonds: 5