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

• ChemBase ID: 729467
• Molecular Formular: C17H14ClN5O
• Molecular Mass: 339.77896
• Monoisotopic Mass: 339.08868777
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNc1nc2c(c(c1)Cl)cc[nH]2
• Canonical SMILES: O=c1[nH]c(CCNc2cc(Cl)c3c(n2)[nH]cc3)nc2c1cccc2
• InChI: InChI=1S/C17H14ClN5O/c18-12-9-15(22-16-10(12)5-7-20-16)19-8-6-14-21-13-4-2-1-3-11(13)17(24)23-14/h1-5,7,9H,6,8H2,(H2,19,20,22)(H,21,23,24)
• InChIKey: HNYSBLSGPJICKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5222542
• LogD (pH = 7.4): 2.6026585
• Log P: 2.60486
• Molar Refractivity: 95.7825 cm^3
• Polarizability: 34.93182 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.96
• LOG S: -4.21
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4