2-{4-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethan-1-amine

• ChemBase ID: 682200
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(N2C(c3nc4c([nH]3)cccc4C)CCC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(N2CCCC2c2nc3c([nH]2)cccc3C)c2c(n1)cccc2
• InChI: InChI=1S/C22H24N6/c1-14-6-4-9-17-20(14)27-21(25-17)18-10-5-13-28(18)22-15-7-2-3-8-16(15)24-19(26-22)11-12-23/h2-4,6-9,18H,5,10-13,23H2,1H3,(H,25,27)
• InChIKey: XIUFUIHAXLPIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethanamine
• Synonyms: (2-{4-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.906729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.97481614
• LogD (pH = 7.4): 2.3190367
• Log P: 4.3210754
• Molar Refractivity: 111.4037 cm^3
• Polarizability: 44.704716 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.58
• LOG S: -5.08
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4