4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline

• ChemBase ID: 552306
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c1)c1cnc(nc1)CC)ccc(c2)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCC(C1)(C)C)C
• InChI: InChI=1S/C23H26N4O/c1-5-21-24-12-16(13-25-21)20-11-18(17-10-15(2)6-7-19(17)26-20)22(28)27-9-8-23(3,4)14-27/h6-7,10-13H,5,8-9,14H2,1-4H3
• InChIKey: FHSPORQQWVJOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline
• IUPAC Traditional name: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline
• Synonyms: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-2-(2-ethylpyrimidin-5-yl)-6-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3406463
• LogD (pH = 7.4): 4.3407555
• Log P: 4.3407564
• Molar Refractivity: 110.9828 cm^3
• Polarizability: 44.697643 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.82
• LOG S: -5.19
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3