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

• ChemBase ID: 671636
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nc2[nH]ccc2cc1
• Canonical SMILES: O=c1[nH]c(CNc2ccc3c(n2)[nH]cc3)nc2c1cccc2
• InChI: InChI=1S/C16H13N5O/c22-16-11-3-1-2-4-12(11)19-14(21-16)9-18-13-6-5-10-7-8-17-15(10)20-13/h1-8H,9H2,(H2,17,18,20)(H,19,21,22)
• InChIKey: XQGDZRHXIGJADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654081
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5533124
• LogD (pH = 7.4): 1.7582262
• Log P: 1.7638026
• Molar Refractivity: 86.2783 cm^3
• Polarizability: 31.195663 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.53
• LOG S: -2.63
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3