2-methyl-6-(piperidin-4-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 788298
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c1(c(c[nH]n1)CNc1nc(nc(c1)C1CCNCC1)C)c1sccc1
• Canonical SMILES: Cc1nc(NCc2c[nH]nc2c2cccs2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C18H22N6S/c1-12-22-15(13-4-6-19-7-5-13)9-17(23-12)20-10-14-11-21-24-18(14)16-3-2-8-25-16/h2-3,8-9,11,13,19H,4-7,10H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: QCQXJRLMYGGFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidin-4-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-6-(piperidin-4-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• Synonyms: 2-methyl-6-piperidin-4-yl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7931704
• LogD (pH = 7.4): 0.17280948
• Log P: 2.6713471
• Molar Refractivity: 102.8312 cm^3
• Polarizability: 39.221916 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.36
• LOG S: -2.79
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 5