1-(2-{1-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 317213
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c1(N2C(C(=O)N3CCC(CCN4C(=O)CCC4)CC3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C27H37N5O3/c1-3-35-21-8-9-23-22(18-21)19(2)28-27(29-23)32-14-4-6-24(32)26(34)31-16-11-20(12-17-31)10-15-30-13-5-7-25(30)33/h8-9,18,20,24H,3-7,10-17H2,1-2H3
• InChIKey: BQIKOEJTRSEXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[1-(6-ethoxy-4-methyl-2-quinazolinyl)prolyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.025394
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5510716
• LogD (pH = 7.4): 2.5860004
• Log P: 2.586465
• Molar Refractivity: 136.0785 cm^3
• Polarizability: 53.00078 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.63
• LOG S: -3.82
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5