1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 698428
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-12-10-13(2)24-17(20-12)21-15(22-24)16(25)23-8-5-18(26,6-9-23)14-4-3-7-19-11-14/h3-4,7,10-11,26H,5-6,8-9H2,1-2H3
• InChIKey: QGNACYWWXBQCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785525
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27820268
• LogD (pH = 7.4): 0.33235243
• Log P: 0.33309934
• Molar Refractivity: 107.9484 cm^3
• Polarizability: 35.727234 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.5
• LOG S: -2.65
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 2