2-(2-aminoethyl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylquinazolin-4-amine

• ChemBase ID: 488150
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(nc(nc2c1cccc2)CCN)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N(CCc1[nH]c2c(n1)cc(cc2)OC)C
• InChI: InChI=1S/C21H24N6O/c1-27(12-10-20-24-17-8-7-14(28-2)13-18(17)25-20)21-15-5-3-4-6-16(15)23-19(26-21)9-11-22/h3-8,13H,9-12,22H2,1-2H3,(H,24,25)
• InChIKey: BXWNTJHFFFNMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7615595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8049361
• LogD (pH = 7.4): 1.2157313
• Log P: 3.2661796
• Molar Refractivity: 110.2388 cm^3
• Polarizability: 44.231045 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -4.49
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 7