2-[5,6-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)thieno[2,3-d]pyrimidin-2-yl]ethan-1-amine

• ChemBase ID: 342135
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CC=CCC1
• Canonical SMILES: NCCc1nc2sc(c(c2c(n1)N1CCC=CC1)C)C
• InChI: InChI=1S/C15H20N4S/c1-10-11(2)20-15-13(10)14(17-12(18-15)6-7-16)19-8-4-3-5-9-19/h3-4H,5-9,16H2,1-2H3
• InChIKey: KNSBUKJLGNXWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5,6-dimethyl-4-(1,2,3,6-tetrahydropyridin-1-yl)thieno[2,3-d]pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(3,6-dihydro-2H-pyridin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethanamine
• Synonyms: 2-[4-(3,6-dihydropyridin-1(2H)-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56103355
• LogD (pH = 7.4): 1.7141826
• Log P: 3.6940145
• Molar Refractivity: 86.6427 cm^3
• Polarizability: 32.07483 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -2.82
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3