6-({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 725959
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H26N4O3/c25-10-9-24-7-5-14(6-8-24)12-21-20-22-17-13-27-18-4-2-1-3-15(18)11-16(17)19(26)23-20/h1-4,14,25H,5-13H2,(H2,21,22,23,26)
• InChIKey: GLSXGIQWYPTBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.805374
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5383568
• LogD (pH = 7.4): -1.0120987
• Log P: 0.13994898
• Molar Refractivity: 104.1023 cm^3
• Polarizability: 39.58465 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.98
• LOG S: -3.59
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 5