2-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinazolin-4-amine

• ChemBase ID: 727482
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: n1c(sc2c1CCCC2)C(Nc1nc(nc2c1cccc2)CCN)C
• Canonical SMILES: NCCc1nc(NC(c2nc3c(s2)CCCC3)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H23N5S/c1-12(19-23-15-8-4-5-9-16(15)25-19)21-18-13-6-2-3-7-14(13)22-17(24-18)10-11-20/h2-3,6-7,12H,4-5,8-11,20H2,1H3,(H,21,22,24)
• InChIKey: LPUFCCIMQAZMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.537947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73247427
• LogD (pH = 7.4): 1.8810638
• Log P: 3.8807852
• Molar Refractivity: 102.6297 cm^3
• Polarizability: 39.842472 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -3.2
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5