N-(1H-imidazol-2-ylmethyl)-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 707803
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12c(N(Cc3ncc[nH]3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17N5O/c1-22(9-16-18-6-7-19-16)17-13-8-12-4-2-3-5-15(12)23-10-14(13)20-11-21-17/h2-7,11H,8-10H2,1H3,(H,18,19)
• InChIKey: MSVKSDYIUDKTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.561439
• LogD (pH = 7.4): 2.173377
• Log P: 2.1982284
• Molar Refractivity: 88.5916 cm^3
• Polarizability: 32.906845 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -3.71
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3