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

• ChemBase ID: 465594
• Molecular Formular: C18H18ClN5O
• Molecular Mass: 355.82142
• Monoisotopic Mass: 355.1199879
• SMILES: c1(cc(no1)CNc1c2c(ncn1)CCNCC2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1onc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H18ClN5O/c19-15-4-2-1-3-13(15)17-9-12(24-25-17)10-21-18-14-5-7-20-8-6-16(14)22-11-23-18/h1-4,9,11,20H,5-8,10H2,(H,21,22,23)
• InChIKey: CXVFCZCOJPVGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[5-(2-chlorophenyl)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): -0.8077252
• LogD (pH = 7.4): 0.29317668
• Log P: 2.3754547
• Molar Refractivity: 99.3153 cm^3
• Polarizability: 37.931396 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: 1.91
• LOG S: -2.42
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4