N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 509715
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)NCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: Cc1nc([nH]c(=O)c1)SC(C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H23N5O2S/c1-10-8-16(24)23-18(20-10)26-12(3)17(25)19-9-15-21-11(2)13-6-4-5-7-14(13)22-15/h8,12H,4-7,9H2,1-3H3,(H,19,25)(H,20,23,24)
• InChIKey: FIEQQCDUGONDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• Synonyms: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1825707
• LogD (pH = 7.4): 2.1633997
• Log P: 2.1829605
• Molar Refractivity: 102.9706 cm^3
• Polarizability: 38.65417 Å^3
• Polar Surface Area: 96.34 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: 2.39
• LOG S: -3.96
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5