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

• ChemBase ID: 685533
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCN(c1nccnc1C)C2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)c1nccnc1C
• InChI: InChI=1S/C15H21N7O/c1-11-14(17-5-4-16-11)21-6-7-22-13(10-21)8-12(19-22)9-18-15(23)20(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,23)
• InChIKey: HJUQWVFCUASWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5877187
• LogD (pH = 7.4): -0.5875271
• Log P: -0.5875246
• Molar Refractivity: 98.3674 cm^3
• Polarizability: 32.304707 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.18
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3