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

• ChemBase ID: 645701
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1cccc2c1nccc2
• InChI: InChI=1S/C14H11N3O2/c1-8-11(13(18)17-14(19)16-8)10-6-2-4-9-5-3-7-15-12(9)10/h2-7H,1H3,(H2,16,17,18,19)
• InChIKey: FTQSJGDQXRMMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.897473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1657242
• LogD (pH = 7.4): 1.1710746
• Log P: 1.1725242
• Molar Refractivity: 70.1618 cm^3
• Polarizability: 27.662052 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.13
• LOG S: -2.01
• Polar Surface Area: 78.61 Å^2
• Rotatable Bonds: 1