2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(oxolan-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 642509
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CCCC1OCCC1)C
• Canonical SMILES: NCCc1nc(N(CCCC2CCCO2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H28N4OS/c1-12-13(2)24-18-16(12)17(20-15(21-18)8-9-19)22(3)10-4-6-14-7-5-11-23-14/h14H,4-11,19H2,1-3H3
• InChIKey: KVONKUBGPNZMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(oxolan-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(oxolan-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(tetrahydrofuran-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7833119
• LogD (pH = 7.4): 1.9363272
• Log P: 3.916518
• Molar Refractivity: 101.3028 cm^3
• Polarizability: 38.53384 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.23
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 7