6-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 772764
• Molecular Formular: C16H12N6O2
• Molecular Mass: 320.30548
• Monoisotopic Mass: 320.10217365
• SMILES: n1(c(c2cc(=O)[nH]c(=O)[nH]2)nc(n1)C)c1c2ncccc2ccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)c1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C16H12N6O2/c1-9-18-15(11-8-13(23)20-16(24)19-11)22(21-9)12-6-2-4-10-5-3-7-17-14(10)12/h2-8H,1H3,(H2,19,20,23,24)
• InChIKey: YOKZTYYDRAJEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Polarizability: 33.788082 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.465481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8016063
• LogD (pH = 7.4): 0.80016255
• Log P: 0.8038776
• Molar Refractivity: 87.2111 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 109.32 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: 1.23
• LOG S: -2.59