3,3-dimethyl-1-{[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase ID: 614378
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nc(n2c1cccc2)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-14-21-17(18-6-4-5-7-25(14)18)13-24-8-9-26-16(12-24)10-15(22-26)11-20-19(27)23(2)3/h4-7,10H,8-9,11-13H2,1-3H3,(H,20,27)
• InChIKey: JUATVVQJSOKUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• Synonyms: N,N-dimethyl-N'-({5-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1719131
• LogD (pH = 7.4): -0.86393285
• Log P: -0.40195808
• Molar Refractivity: 116.0875 cm^3
• Polarizability: 39.909122 Å^3
• Polar Surface Area: 70.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.63
• LOG S: -2.65
• Polar Surface Area: 70.7 Å^2
• Rotatable Bonds: 4