6-methyl-2-(piperidin-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine

• ChemBase ID: 640813
• Molecular Formular: C15H23N7
• Molecular Mass: 301.39002
• Monoisotopic Mass: 301.20149377
• SMILES: c1(nc(cc(n1)C)NCC(n1ncnc1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(NCC(n2cncn2)C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C15H23N7/c1-12-8-14(17-9-13(2)22-11-16-10-18-22)20-15(19-12)21-6-4-3-5-7-21/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,19,20)
• InChIKey: MBYWSMIVYASNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.958843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.076031804
• LogD (pH = 7.4): 1.3445811
• Log P: 1.8451736
• Molar Refractivity: 100.923 cm^3
• Polarizability: 32.03502 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.03
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5