methyl({[5-(4-methylpyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 687448
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c12n(nc(c1)CN(Cc1c(ccs1)C)C)CCN(c1nc(ccn1)C)C2
• Canonical SMILES: CN(Cc1sccc1C)Cc1cc2n(n1)CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C19H24N6S/c1-14-5-9-26-18(14)13-23(3)11-16-10-17-12-24(7-8-25(17)22-16)19-20-6-4-15(2)21-19/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: QKYIHDISOPCGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(4-methylpyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: methyl({[5-(4-methylpyrimidin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• Synonyms: N-methyl-1-[5-(4-methyl-2-pyrimidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-[(3-methyl-2-thienyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3297406
• LogD (pH = 7.4): 2.8315601
• Log P: 3.0423894
• Molar Refractivity: 117.6771 cm^3
• Polarizability: 39.609375 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5