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

• ChemBase ID: 353719
• Molecular Formular: C25H30N6O
• Molecular Mass: 430.5453
• Monoisotopic Mass: 430.24810961
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(NC(c2nc3c([nH]2)cccc3)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H30N6O/c1-4-32-19-9-10-21-20(15-19)16(2)27-25(30-21)31-13-11-18(12-14-31)26-17(3)24-28-22-7-5-6-8-23(22)29-24/h5-10,15,17-18,26H,4,11-14H2,1-3H3,(H,28,29)
• InChIKey: DHHCRSSDBXOTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412724
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0500689
• LogD (pH = 7.4): 2.7924514
• Log P: 3.8388195
• Molar Refractivity: 126.4788 cm^3
• Polarizability: 50.95957 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.51
• LOG S: -6.76
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 4