7-methoxy-2-[2-(propan-2-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase ID: 566475
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C(C)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N1CCCC1)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C22H24N4O2/c1-14(2)21-23-12-15(13-24-21)19-11-18(22(27)26-8-4-5-9-26)17-7-6-16(28-3)10-20(17)25-19/h6-7,10-14H,4-5,8-9H2,1-3H3
• InChIKey: UTCNEFRKAARZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-[2-(propan-2-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC Traditional name: 2-(2-isopropylpyrimidin-5-yl)-7-methoxy-4-(pyrrolidine-1-carbonyl)quinoline
• Synonyms: 2-(2-isopropyl-5-pyrimidinyl)-7-methoxy-4-(1-pyrrolidinylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.366342
• LogD (pH = 7.4): 3.3664715
• Log P: 3.3664732
• Molar Refractivity: 108.1096 cm^3
• Polarizability: 43.57271 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.9
• LOG S: -4.42
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4