6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 586763
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c12c(=O)[nH]cnc2ccc(c2c3c(nc(c2)NCCOC)[nH]cc3)c1
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)c(=O)[nH]cn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N5O2/c1-25-7-6-19-16-9-13(12-4-5-20-17(12)23-16)11-2-3-15-14(8-11)18(24)22-10-21-15/h2-5,8-10H,6-7H2,1H3,(H2,19,20,23)(H,21,22,24)
• InChIKey: PIGRHOHQLJVTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3H-quinazolin-4-one
• Synonyms: 6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0100297
• LogD (pH = 7.4): 1.6211294
• Log P: 1.6407789
• Molar Refractivity: 98.4686 cm^3
• Polarizability: 36.92361 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.35
• LOG S: -2.8
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5