8-chloro-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline

• ChemBase ID: 849947
• Molecular Formular: C19H17ClN4O
• Molecular Mass: 352.81748
• Monoisotopic Mass: 352.10908886
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H17ClN4O/c1-3-17-21-8-12-9-24(10-16(12)23-17)19(25)14-7-11(2)22-18-13(14)5-4-6-15(18)20/h4-8H,3,9-10H2,1-2H3
• InChIKey: MJYKAWWDDVAMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline
• IUPAC Traditional name: 8-chloro-4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylquinoline
• Synonyms: 8-chloro-4-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.014025
• LogD (pH = 7.4): 3.0142078
• Log P: 3.01421
• Molar Refractivity: 96.808 cm^3
• Polarizability: 37.78662 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -2.53
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2