1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine

• ChemBase ID: 508274
• Molecular Formular: C25H30N8O
• Molecular Mass: 458.5587
• Monoisotopic Mass: 458.25425762
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(CC1)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C25H30N8O/c1-3-34-20-6-7-22-21(15-20)17(2)28-25(29-22)33-13-9-19(10-14-33)27-12-8-23-30-24(32-31-23)18-5-4-11-26-16-18/h4-7,11,15-16,19,27H,3,8-10,12-14H2,1-2H3,(H,30,31,32)
• InChIKey: BZTXUJBDMZOBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• Synonyms: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075159
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.29625803
• LogD (pH = 7.4): 0.7939335
• Log P: 2.2165253
• Molar Refractivity: 143.8895 cm^3
• Polarizability: 51.82386 Å^3
• Polar Surface Area: 104.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.92
• LOG S: -6.59
• Polar Surface Area: 104.74 Å^2
• Rotatable Bonds: 6