9-methyl-6-(pyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 713735
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: n1(c2c(c3c1ccc(c3)c1cncnc1)CCCC2=O)C
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cc(cc1)c1cncnc1
• InChI: InChI=1S/C17H15N3O/c1-20-15-6-5-11(12-8-18-10-19-9-12)7-14(15)13-3-2-4-16(21)17(13)20/h5-10H,2-4H2,1H3
• InChIKey: XWVNMCMKFCZZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-6-(pyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 9-methyl-6-(pyrimidin-5-yl)-3,4-dihydro-2H-carbazol-1-one
• Synonyms: 9-methyl-6-pyrimidin-5-yl-2,3,4,9-tetrahydro-1H-carbazol-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.08008
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2472548
• LogD (pH = 7.4): 2.2472785
• Log P: 2.247279
• Molar Refractivity: 81.9879 cm^3
• Polarizability: 33.217697 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.1
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1