6-{[(1s,4s)-4-aminocyclohexyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase ID: 325432
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H22N4O2/c19-12-5-7-13(8-6-12)20-18-21-15-10-24-16-4-2-1-3-11(16)9-14(15)17(23)22-18/h1-4,12-13H,5-10,19H2,(H2,20,21,22,23)/t12-,13+
• InChIKey: ZCBAAXPQSFPLRN-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1s,4s)-4-aminocyclohexyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC Traditional name: 6-{[(1s,4s)-4-aminocyclohexyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• Synonyms: 2-[(cis-4-aminocyclohexyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.983219
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7672997
• LogD (pH = 7.4): -0.95022887
• Log P: 0.47035375
• Molar Refractivity: 91.8821 cm^3
• Polarizability: 35.273823 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.79
• LOG S: -3.11
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 2