2-ethyl-5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 691000
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H19N5O2/c1-3-13-18-9(2)10(15(22)19-13)6-14(21)20-5-4-11-12(7-20)17-8-16-11/h8H,3-7H2,1-2H3,(H,16,17)(H,18,19,22)
• InChIKey: WTJQEIQYVLXAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-5-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-ethyl-6-methyl-5-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5589211
• LogD (pH = 7.4): -1.0504117
• Log P: -1.0275253
• Molar Refractivity: 82.3775 cm^3
• Polarizability: 30.723928 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.67
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3