2-(2-aminoethyl)-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]quinazolin-4-amine

• ChemBase ID: 488234
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: n1c2c([nH]c1CCCNc1nc(nc3c1cccc3)CCN)ccc(c2C)C
• Canonical SMILES: NCCc1nc(NCCCc2[nH]c3c(n2)c(C)c(cc3)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N6/c1-14-9-10-18-21(15(14)2)27-19(26-18)8-5-13-24-22-16-6-3-4-7-17(16)25-20(28-22)11-12-23/h3-4,6-7,9-10H,5,8,11-13,23H2,1-2H3,(H,26,27)(H,24,25,28)
• InChIKey: SDWYUPVMGDGNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291148
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20568857
• LogD (pH = 7.4): 1.9778637
• Log P: 4.0903854
• Molar Refractivity: 114.3782 cm^3
• Polarizability: 45.283123 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.79
• LOG S: -5.27
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7