5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase ID: 419753
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)c(nc(nc1)c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H18N6O2S/c1-22-10-19-21-15(22)11-4-6-23(7-5-11)17(25)12-9-18-14(20-16(12)24)13-3-2-8-26-13/h2-3,8-11H,4-7H2,1H3,(H,18,20,24)
• InChIKey: ZLTFJKDPQJDUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• Synonyms: 5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6774648
• LogD (pH = 7.4): 1.6774001
• Log P: 1.6776298
• Molar Refractivity: 110.4941 cm^3
• Polarizability: 36.772133 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.2
• LOG S: -3.04
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3