2-methyl-4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 502461
• Molecular Formular: C16H21N9
• Molecular Mass: 339.39824
• Monoisotopic Mass: 339.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ncc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-12-18-6-3-14(20-12)24-7-4-13(5-8-24)16-22-21-15(23(16)2)9-25-11-17-10-19-25/h3,6,10-11,13H,4-5,7-9H2,1-2H3
• InChIKey: HUBHMORYDSWVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-methyl-4-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-methyl-4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.5563508
• LogD (pH = 7.4): 0.25217074
• Log P: 0.2866008
• Molar Refractivity: 108.4105 cm^3
• Polarizability: 34.46209 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.73
• LOG S: -2.36
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4