6-(2-methylpropyl)-4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 372051
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1nc(=O)[nH]c(c1)CC(C)C)C2
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)C
• InChI: InChI=1S/C20H22N6O2/c1-12(2)8-14-9-16(25-20(28)22-14)19(27)26-7-5-15-17(11-26)24-18(23-15)13-4-3-6-21-10-13/h3-4,6,9-10,12H,5,7-8,11H2,1-2H3,(H,23,24)(H,22,25,28)
• InChIKey: KGQOGLKSXNVFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropyl)-4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-(2-methylpropyl)-6-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3H-pyrimidin-2-one
• Synonyms: 6-isobutyl-4-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.621303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7226405
• LogD (pH = 7.4): 0.8867215
• Log P: 0.89161617
• Molar Refractivity: 115.7459 cm^3
• Polarizability: 40.06203 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.7
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 4