N-{2-[cyclopentyl(methyl)amino]ethyl}-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: 460265
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H28N4O/c1-24(17-8-4-5-9-17)11-12-25(2)21-18-13-16-7-3-6-10-20(16)26-14-19(18)22-15-23-21/h3,6-7,10,15,17H,4-5,8-9,11-14H2,1-2H3
• InChIKey: GNHKBZMIRRGWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[cyclopentyl(methyl)amino]ethyl}-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-{2-[cyclopentyl(methyl)amino]ethyl}-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-cyclopentyl-N'-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-N,N'-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.47295257
• LogD (pH = 7.4): 1.6619042
• Log P: 3.8924053
• Molar Refractivity: 106.1295 cm^3
• Polarizability: 40.192192 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -4.5
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5