1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase ID: 687799
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N(Cc2c3c(cncc3)ccc2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C28H31N5O2/c1-4-35-23-10-11-26-25(15-23)19(2)30-28(31-26)33-14-6-9-22(18-33)27(34)32(3)17-21-8-5-7-20-16-29-13-12-24(20)21/h5,7-8,10-13,15-16,22H,4,6,9,14,17-18H2,1-3H3
• InChIKey: TWGVWYRGVLSNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-(5-isoquinolinylmethyl)-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7522836
• LogD (pH = 7.4): 3.9058704
• Log P: 3.9081044
• Molar Refractivity: 137.7278 cm^3
• Polarizability: 54.759052 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.85
• LOG S: -5.44
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4