2-(2-aminoethyl)-N-[4-(furan-2-yl)butan-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 511073
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c12c(sc(c2C)C)nc(nc1NC(CCc1occc1)C)CCN
• Canonical SMILES: NCCc1nc(NC(CCc2ccco2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H24N4OS/c1-11(6-7-14-5-4-10-23-14)20-17-16-12(2)13(3)24-18(16)22-15(21-17)8-9-19/h4-5,10-11H,6-9,19H2,1-3H3,(H,20,21,22)
• InChIKey: ZLFJSIWHMCUDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[4-(furan-2-yl)butan-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[4-(furan-2-yl)butan-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-[3-(2-furyl)-1-methylpropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.154047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0124251
• LogD (pH = 7.4): 2.1651905
• Log P: 4.14594
• Molar Refractivity: 100.2356 cm^3
• Polarizability: 37.58703 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.92
• LOG S: -4.05
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 7