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

• ChemBase ID: 821050
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1(CC1)CO
• Canonical SMILES: OCC1(CC1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H21N3O2/c1-12-20-15-9-23-16-5-3-2-4-13(16)8-14(15)17(21-12)19-10-18(11-22)6-7-18/h2-5,22H,6-11H2,1H3,(H,19,20,21)
• InChIKey: SNOGWOZNHXDRIH-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}amino)methyl]cyclopropyl}methanol
• 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}amino)methyl]cyclopropyl}methanol
• Synonyms: (1-{[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]methyl}cyclopropyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3856473
• LogD (pH = 7.4): 2.4614346
• Log P: 2.4624922
• Molar Refractivity: 90.2016 cm^3
• Polarizability: 33.680775 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -4.38
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4