N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 640512
• Molecular Formular: C13H19N7O2
• Molecular Mass: 305.33566
• Monoisotopic Mass: 305.16002288
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C13H19N7O2/c1-21-7-11-18-10(20-22-11)6-16-12-8-2-4-15-5-3-9(8)17-13(14)19-12/h15H,2-7H2,1H3,(H3,14,16,17,19)
• InChIKey: KPRYBUUGVBAWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.056034
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.8383586
• LogD (pH = 7.4): -2.2560098
• Log P: -0.0701972
• Molar Refractivity: 84.2443 cm^3
• Polarizability: 29.838743 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.66
• LOG S: -1.17
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 5