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

• ChemBase ID: 618737
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(cc(no1)CNc1c2c(ncn1)CCNCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H21N5O2/c1-25-15-4-2-13(3-5-15)18-10-14(24-26-18)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: FBXFHBQICWMPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -1.82
• Polar Surface Area: 85.1 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 18.017927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5694414
• LogD (pH = 7.4): -0.46853927
• Log P: 1.6137387
• Molar Refractivity: 100.9737 cm^3
• Polarizability: 38.56558 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 5