N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 368658
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H17N5O2/c23-15-12-3-1-2-4-13(12)20-14(21-15)16(24)19-9-17(5-6-17)10-22-8-7-18-11-22/h1-4,7-8,11H,5-6,9-10H2,(H,19,24)(H,20,21,23)
• InChIKey: WJVPCVLZSCUCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.83608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09031262
• LogD (pH = 7.4): 0.42919344
• Log P: 0.42443824
• Molar Refractivity: 89.6667 cm^3
• Polarizability: 32.94955 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -1.89
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5