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

• ChemBase ID: 591915
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: n1(c(nnc1CO)C1CCN(c2c(C(=O)O)cncn2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H18N6O3/c1-19-11(7-21)17-18-12(19)9-2-4-20(5-3-9)13-10(14(22)23)6-15-8-16-13/h6,8-9,21H,2-5,7H2,1H3,(H,22,23)
• InChIKey: HKQZRAFYUDRRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6647232
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.153878
• LogD (pH = 7.4): -3.6691327
• Log P: -1.8500121
• Molar Refractivity: 85.1681 cm^3
• Polarizability: 30.302067 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.84
• LOG S: -2.27
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 4