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

• ChemBase ID: 503043
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: c1(nc(nc2c1cccc2)CCN)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H26N6/c1-13-15(14(2)24-23-13)8-6-12-25(3)19-16-7-4-5-9-17(16)21-18(22-19)10-11-20/h4-5,7,9H,6,8,10-12,20H2,1-3H3,(H,23,24)
• InChIKey: WUOBHZBCUIACMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.013843036
• LogD (pH = 7.4): 1.138053
• Log P: 3.1375446
• Molar Refractivity: 103.6233 cm^3
• Polarizability: 39.55157 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -2.41
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7