1-{3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 509178
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C21H20N6O2/c28-20(14-4-3-5-15(12-14)26-11-9-23-21(26)29)27-10-7-16-18(25-13-24-16)19(27)17-6-1-2-8-22-17/h1-6,8,12-13,19H,7,9-11H2,(H,23,29)(H,24,25)
• InChIKey: XARUUADHECORMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[4-(2-pyridinyl)-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.082137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08569567
• LogD (pH = 7.4): 0.4680674
• Log P: 0.48756528
• Molar Refractivity: 106.3686 cm^3
• Polarizability: 40.19899 Å^3
• Polar Surface Area: 94.22 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: -0.17
• LOG S: -5.14
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3