5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 474687
• Molecular Formular: C15H22N4S
• Molecular Mass: 290.42698
• Monoisotopic Mass: 290.15651772
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H22N4S/c1-10-11(2)20-15-13(10)14(17-9-18-15)16-7-6-12-5-4-8-19(12)3/h9,12H,4-8H2,1-3H3,(H,16,17,18)
• InChIKey: XWOUPZVAWZATSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.558842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32604712
• LogD (pH = 7.4): 0.97750586
• Log P: 3.063909
• Molar Refractivity: 86.7155 cm^3
• Polarizability: 32.395107 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -3.55
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4