1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-amine

• ChemBase ID: 322344
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O/c1-12-20-16-11-23-17-5-3-2-4-13(17)10-15(16)18(21-12)22-8-6-14(19)7-9-22/h2-5,14H,6-11,19H2,1H3
• InChIKey: UAERNJCHKCBYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-amine
• IUPAC Traditional name: 1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-amine
• Synonyms: 1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8372717
• LogD (pH = 7.4): -0.11415355
• Log P: 2.415616
• Molar Refractivity: 91.7034 cm^3
• Polarizability: 34.585358 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.91
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1