N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 321701
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: c1(N2C(C(=O)NCc3nc(cc(n3)C)C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H28N6O2/c1-5-31-17-8-9-19-18(12-17)16(4)27-23(28-19)29-10-6-7-20(29)22(30)24-13-21-25-14(2)11-15(3)26-21/h8-9,11-12,20H,5-7,10,13H2,1-4H3,(H,24,30)
• InChIKey: DACQHVFPERTLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-(6-ethoxy-4-methyl-2-quinazolinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.471014
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7206361
• LogD (pH = 7.4): 2.755816
• Log P: 2.756287
• Molar Refractivity: 119.0388 cm^3
• Polarizability: 46.163467 Å^3
• Polar Surface Area: 93.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.28
• LOG S: -5.55
• Polar Surface Area: 93.13 Å^2
• Rotatable Bonds: 4