[(5-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine

• ChemBase ID: 491711
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n12c(cc(n1)CN(C)C)CN(Cc1cnc(c3c(OC)cccc3)nc1)CC2
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCn2c(C1)cc(n2)CN(C)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)14-17-10-18-15-26(8-9-27(18)24-17)13-16-11-22-21(23-12-16)19-6-4-5-7-20(19)28-3/h4-7,10-12H,8-9,13-15H2,1-3H3
• InChIKey: MTGNEUIJFRVXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]dimethylamine
• Synonyms: 1-(5-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0518568
• LogD (pH = 7.4): 1.6704687
• Log P: 1.99572
• Molar Refractivity: 132.5843 cm^3
• Polarizability: 42.87004 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.8
• LOG S: -1.64
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6