1,3-dimethyl-5-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 334923
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc2[nH]ccc2cc1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNc1ccc3c(n1)[nH]cc3)cc2)C
• InChI: InChI=1S/C17H17N5O/c1-21-13-5-3-11(9-14(13)22(2)17(21)23)10-19-15-6-4-12-7-8-18-16(12)20-15/h3-9H,10H2,1-2H3,(H2,18,19,20)
• InChIKey: IHGFCZSIPDJWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-dimethyl-5-({1H-pyrrolo[2,3-b]pyridin-6-ylamino}methyl)-1,3-benzodiazol-2-one
• Synonyms: 1,3-dimethyl-5-[(1H-pyrrolo[2,3-b]pyridin-6-ylamino)methyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6287482
• LogD (pH = 7.4): 2.2554657
• Log P: 2.2756686
• Molar Refractivity: 90.2287 cm^3
• Polarizability: 33.65295 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.11
• LOG S: -3.24
• Polar Surface Area: 67.64 Å^2
• Rotatable Bonds: 3