3-ethyl-6-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 823537
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3n(nc(c3)C)CCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C17H21N7O/c1-3-23-15-14(20-17(23)18)8-12(9-19-15)16(25)22-5-4-6-24-13(10-22)7-11(2)21-24/h7-9H,3-6,10H2,1-2H3,(H2,18,20)
• InChIKey: GCWXNGJHKDEIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 3-ethyl-6-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}imidazo[4,5-b]pyridin-2-amine
• Synonyms: 3-ethyl-6-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19885246
• LogD (pH = 7.4): 0.23475522
• Log P: 0.23523338
• Molar Refractivity: 106.3364 cm^3
• Polarizability: 35.478443 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.56
• LOG S: -2.42
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 2