2-(2-aminoethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine

• ChemBase ID: 553275
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(nc(nc2c1cccc2)CCN)NC(c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: NCCc1nc(NC(c2cc(OC)c(c(c2)OC)OC)C)c2c(n1)cccc2
• InChI: InChI=1S/C21H26N4O3/c1-13(14-11-17(26-2)20(28-4)18(12-14)27-3)23-21-15-7-5-6-8-16(15)24-19(25-21)9-10-22/h5-8,11-13H,9-10,22H2,1-4H3,(H,23,24,25)
• InChIKey: JTXKMCFJUPPJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 18.163515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.19350375
• LogD (pH = 7.4): 0.95522845
• Log P: 2.9550638
• Molar Refractivity: 110.4123 cm^3
• Polarizability: 43.14783 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 2.23
• LOG S: -2.89