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

• ChemBase ID: 416598
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H23N7O/c1-11-7-16-14(18-11)10-21-4-5-22-13(9-21)6-12(19-22)8-17-15(23)20(2)3/h6-7H,4-5,8-10H2,1-3H3,(H,16,18)(H,17,23)
• InChIKey: FKYKYJWJJRQUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0367062
• LogD (pH = 7.4): -1.0092983
• Log P: -0.95858794
• Molar Refractivity: 98.7636 cm^3
• Polarizability: 33.125008 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.95
• LOG S: -2.01
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4