2-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 390017
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N4O3S/c1-18(2,22-16(24)13-8-5-9-26-13)17(25)19-10-14-20-12-7-4-3-6-11(12)15(23)21-14/h3-9H,10H2,1-2H3,(H,19,25)(H,22,24)(H,20,21,23)
• InChIKey: RGTPYRGANWEQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-oxo-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}ethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.652636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3309937
• LogD (pH = 7.4): 1.3293663
• Log P: 1.33146
• Molar Refractivity: 99.7645 cm^3
• Polarizability: 36.569435 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -2.33
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5