2-(2-aminoethyl)-N-[2-(3-methylthiophen-2-yl)ethyl]quinazolin-4-amine

• ChemBase ID: 767022
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: n1c(c2c(nc1CCN)cccc2)NCCc1c(ccs1)C
• Canonical SMILES: NCCc1nc(NCCc2sccc2C)c2c(n1)cccc2
• InChI: InChI=1S/C17H20N4S/c1-12-8-11-22-15(12)7-10-19-17-13-4-2-3-5-14(13)20-16(21-17)6-9-18/h2-5,8,11H,6-7,9-10,18H2,1H3,(H,19,20,21)
• InChIKey: JJYCHKBIZDXEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-(3-methylthiophen-2-yl)ethyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-(3-methylthiophen-2-yl)ethyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[2-(3-methyl-2-thienyl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6675255
• LogD (pH = 7.4): 1.8178368
• Log P: 3.8180256
• Molar Refractivity: 93.4004 cm^3
• Polarizability: 35.93526 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -3.35
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 6