N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 463105
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1c(noc1c1ccccc1)CN(c1c2c(ncn1)CCNCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-24(17-14-7-9-19-10-8-15(14)20-12-21-17)11-16-22-18(25-23-16)13-5-3-2-4-6-13/h2-6,12,19H,7-11H2,1H3
• InChIKey: HAIJPKMFLFKWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5242236
• LogD (pH = 7.4): 0.6771905
• Log P: 2.762058
• Molar Refractivity: 108.0402 cm^3
• Polarizability: 36.345264 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -2.02
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4