3-[methyl({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl})amino]propane-1,2-diol

• ChemBase ID: 491525
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nc(C)nc2c1Cc1ccccc1OC2)C)O
• InChI: InChI=1S/C17H21N3O3/c1-11-18-15-10-23-16-6-4-3-5-12(16)7-14(15)17(19-11)20(2)8-13(22)9-21/h3-6,13,21-22H,7-10H2,1-2H3
• InChIKey: PGUOQVLQBZSONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9848995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7968912
• LogD (pH = 7.4): 1.8573024
• Log P: 1.8581301
• Molar Refractivity: 88.5764 cm^3
• Polarizability: 33.20107 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -3.42
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 4