N-(cyclopropylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase ID: 539355
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC1CC1
• Canonical SMILES: c1nc(NCC2CC2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C16H17N3O/c1-2-4-15-12(3-1)7-13-14(9-20-15)18-10-19-16(13)17-8-11-5-6-11/h1-4,10-11H,5-9H2,(H,17,18,19)
• InChIKey: TUUQVXGLXUWDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.930973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6560953
• LogD (pH = 7.4): 2.6642652
• Log P: 2.6643703
• Molar Refractivity: 79.4044 cm^3
• Polarizability: 29.451862 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.92
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3