5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 678665
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNCc1nc2c(c(c1)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O3/c1-10-5-11(2)16-14(6-10)15(23)7-13(21-16)9-19-4-3-12-8-20-18(25)22-17(12)24/h5-8,19H,3-4,9H2,1-2H3,(H,21,23)(H2,20,22,24,25)
• InChIKey: VASJRXPTUOODQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}ethyl)pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883008
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.081869
• LogD (pH = 7.4): 0.63224673
• Log P: 1.3896779
• Molar Refractivity: 93.3632 cm^3
• Polarizability: 36.932625 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.48
• LOG S: -3.8
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 5