N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase ID: 544572
• Molecular Formular: C25H29ClN6O
• Molecular Mass: 464.99036
• Monoisotopic Mass: 464.20913726
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C25H29ClN6O/c1-3-33-19-5-7-21-20(15-19)16(2)28-25(31-21)32-12-9-18(10-13-32)27-11-8-24-29-22-6-4-17(26)14-23(22)30-24/h4-7,14-15,18,27H,3,8-13H2,1-2H3,(H,29,30)
• InChIKey: OAXZQRRQFKLCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.338062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.62139726
• LogD (pH = 7.4): 1.7774227
• Log P: 4.1111126
• Molar Refractivity: 131.4891 cm^3
• Polarizability: 52.70595 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.83
• LOG S: -7.59
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 5