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

• ChemBase ID: 360153
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(c2ncncc2)CC1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCC(CC1)c1ccncn1)cccc3
• InChI: InChI=1S/C22H23N5O/c1-15-25-20-13-28-21-5-3-2-4-17(21)12-18(20)22(26-15)27-10-7-16(8-11-27)19-6-9-23-14-24-19/h2-6,9,14,16H,7-8,10-13H2,1H3
• InChIKey: UISGBYCOSQPTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5254354
• LogD (pH = 7.4): 3.585533
• Log P: 3.5863557
• Molar Refractivity: 109.3736 cm^3
• Polarizability: 40.785275 Å^3
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -4.83
• Polar Surface Area: 64.03 Å^2
• Rotatable Bonds: 2