N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 560045
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(cc(no1)CNc1c2c(ncn1)CCNCC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H21N5O/c1-13-2-4-14(5-3-13)18-10-15(24-25-18)11-21-19-16-6-8-20-9-7-17(16)22-12-23-19/h2-5,10,12,20H,6-9,11H2,1H3,(H,21,22,23)
• InChIKey: TYRGOOQQDVAMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.017927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8983487
• LogD (pH = 7.4): 0.20255339
• Log P: 2.2848313
• Molar Refractivity: 99.5517 cm^3
• Polarizability: 37.820267 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.89
• LOG S: -2.25
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4