[2-(1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine

• ChemBase ID: 846966
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: c1(nc2c(cc1CNCCc1nc3c([nH]1)cccc3)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: C(Cc1nc2c([nH]1)cccc2)NCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C24H25N5O2/c1-2-6-19-18(5-1)26-23(27-19)7-8-25-14-17-11-16-12-21-22(31-15-30-21)13-20(16)28-24(17)29-9-3-4-10-29/h1-2,5-6,11-13,25H,3-4,7-10,14-15H2,(H,26,27)
• InChIKey: NZQYYWZFXVGSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC Traditional name: [2-(1H-1,3-benzodiazol-2-yl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-{[6-(1-pyrrolidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438639
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.330622
• LogD (pH = 7.4): 2.1511989
• Log P: 3.741692
• Molar Refractivity: 118.8268 cm^3
• Polarizability: 48.084827 Å^3
• Polar Surface Area: 75.3 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: 4.57
• LOG S: -4.88
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 6