(2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 495584
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2[C@H](C(=O)N)CCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C22H29N5O3/c1-3-30-16-6-7-18-17(13-16)14(2)24-22(25-18)26-11-8-15(9-12-26)21(29)27-10-4-5-19(27)20(23)28/h6-7,13,15,19H,3-5,8-12H2,1-2H3,(H2,23,28)/t19-/m0/s1
• InChIKey: IRSMHWOOAKLHLB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.640019
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4977311
• LogD (pH = 7.4): 1.5440888
• Log P: 1.5447139
• Molar Refractivity: 114.169 cm^3
• Polarizability: 44.525597 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -4.51
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 3