3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 697873
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCc3c(C1)nc[nH]3)c(=O)[nH]2
• InChI: InChI=1S/C19H22N4O4/c1-25-16-7-14-12(17(26-2)18(16)27-3)6-11(19(24)22-14)8-23-5-4-13-15(9-23)21-10-20-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: QUOYPWDBVHBPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 5,6,7-trimethoxy-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.875181
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3186746
• LogD (pH = 7.4): 0.16085269
• Log P: 0.36631757
• Molar Refractivity: 102.8701 cm^3
• Polarizability: 38.23099 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -3.21
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 5