2-methyl-6-(piperidin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 700256
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: n1(ncnc1)c1c(CNc2nc(nc(c2)C2CNCCC2)C)cccc1
• Canonical SMILES: Cc1nc(NCc2ccccc2n2cncn2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H23N7/c1-14-24-17(15-6-4-8-20-10-15)9-19(25-14)22-11-16-5-2-3-7-18(16)26-13-21-12-23-26/h2-3,5,7,9,12-13,15,20H,4,6,8,10-11H2,1H3,(H,22,24,25)
• InChIKey: NQAFBCGKQSPGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(piperidin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 2-methyl-6-(piperidin-3-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: 2-methyl-6-piperidin-3-yl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.166029
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3879051
• LogD (pH = 7.4): -0.205264
• Log P: 2.0648675
• Molar Refractivity: 104.8715 cm^3
• Polarizability: 38.992714 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -2.28
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5