N-(1H-imidazol-2-ylmethyl)-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 749170
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1ncc[nH]1
• Canonical SMILES: Cc1nc(NCc2ncc[nH]2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C17H17N5O/c1-11-21-14-10-23-15-5-3-2-4-12(15)8-13(14)17(22-11)20-9-16-18-6-7-19-16/h2-7H,8-10H2,1H3,(H,18,19)(H,20,21,22)
• InChIKey: GAHQTXXXJUHXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-6-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)-6-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)-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5404152
• LogD (pH = 7.4): 2.2452865
• Log P: 2.2718186
• Molar Refractivity: 88.9812 cm^3
• Polarizability: 32.831074 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.92
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 3