2-(2-aminoethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)quinazolin-4-amine

• ChemBase ID: 523917
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c12=NCCCn1c(cs2)CCNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCCc2csc3=NCCCn23)c2c(n1)cccc2
• InChI: InChI=1S/C18H22N6S/c19-8-6-16-22-15-5-2-1-4-14(15)17(23-16)20-10-7-13-12-25-18-21-9-3-11-24(13)18/h1-2,4-5,12H,3,6-11,19H2,(H,20,22,23)
• InChIKey: VTEGEIBJIVZGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.93822
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7944498
• LogD (pH = 7.4): -0.38733417
• Log P: 1.7291473
• Molar Refractivity: 106.0346 cm^3
• Polarizability: 40.311985 Å^3
• Polar Surface Area: 79.43 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: 2.44
• LOG S: -3.87
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 6