2-(2-aminoethyl)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine

• ChemBase ID: 444471
• Molecular Formular: C18H23N5S
• Molecular Mass: 341.47372
• Monoisotopic Mass: 341.16741676
• SMILES: c1(nc(nc2c1cccc2)CCN)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: NCCc1nc(NCc2scc(n2)C(C)(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C18H23N5S/c1-18(2,3)14-11-24-16(22-14)10-20-17-12-6-4-5-7-13(12)21-15(23-17)8-9-19/h4-7,11H,8-10,19H2,1-3H3,(H,20,21,23)
• InChIKey: VGATWDOZOSKNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.099993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7109175
• LogD (pH = 7.4): 1.8598006
• Log P: 3.8596566
• Molar Refractivity: 99.4332 cm^3
• Polarizability: 38.81299 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -3.07
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6