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

• ChemBase ID: 660940
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCn1nccc1
• Canonical SMILES: O=c1[nH]c(NCCCn2cccn2)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H19N5O2/c24-17-14-11-13-5-1-2-6-16(13)25-12-15(14)21-18(22-17)19-7-3-9-23-10-4-8-20-23/h1-2,4-6,8,10H,3,7,9,11-12H2,(H2,19,21,22,24)
• InChIKey: KSFOUFKHNNXCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(1H-pyrazol-1-yl)propyl]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-{[3-(pyrazol-1-yl)propyl]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-{[3-(1H-pyrazol-1-yl)propyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.02127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2389464
• LogD (pH = 7.4): 1.2620943
• Log P: 1.2716789
• Molar Refractivity: 105.3987 cm^3
• Polarizability: 35.285908 Å^3
• Polar Surface Area: 80.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.25
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5