4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase ID: 400917
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H24N6O/c1-12-21-16(24-22-12)10-13-4-8-23(9-5-13)17-14-2-6-18-7-3-15(14)19-11-20-17/h11,13,18H,2-10H2,1H3
• InChIKey: UYCYQXQXIWJOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC Traditional name: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• Synonyms: 4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.01
• LOG S: -1.91
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 94.2517 cm^3
• Polarizability: 34.413715 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6431941
• LogD (pH = 7.4): -0.44192675
• Log P: 1.6440488