2-(2-aminoethyl)-5,6-dimethyl-N-[1-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 412521
• Molecular Formular: C18H23N5S
• Molecular Mass: 341.47372
• Monoisotopic Mass: 341.16741676
• SMILES: c12c(sc(c2C)C)nc(nc1NC(c1cnccc1)CC)CCN
• Canonical SMILES: NCCc1nc(NC(c2cccnc2)CC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H23N5S/c1-4-14(13-6-5-9-20-10-13)21-17-16-11(2)12(3)24-18(16)23-15(22-17)7-8-19/h5-6,9-10,14H,4,7-8,19H2,1-3H3,(H,21,22,23)
• InChIKey: IIMLUEPQXFAAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-5,6-dimethyl-N-[1-(pyridin-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-5,6-dimethyl-N-(1-pyridin-3-ylpropyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.17176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5984363
• LogD (pH = 7.4): 1.8196886
• Log P: 3.8011866
• Molar Refractivity: 100.7018 cm^3
• Polarizability: 38.05499 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: 2.75
• LOG S: -1.73
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6