2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile

• ChemBase ID: 666645
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c12nc(c(c(c3onc(c3)CC)c2CCc2c1cc[nH]2)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1onc(c1)CC)CCc1c2cc[nH]1
• InChI: InChI=1S/C17H15N5O/c1-2-9-7-14(23-22-9)15-11-3-4-13-10(5-6-20-13)16(11)21-17(19)12(15)8-18/h5-7,20H,2-4H2,1H3,(H2,19,21)
• InChIKey: FJFCNNJTPRJCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• Synonyms: 2-amino-4-(3-ethylisoxazol-5-yl)-6,7-dihydro-5H-pyrrolo[2,3-h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.264725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.581024
• LogD (pH = 7.4): 2.581049
• Log P: 2.5810494
• Molar Refractivity: 88.1454 cm^3
• Polarizability: 34.418232 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -5.53
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2