dimethyl[1-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]amine

• ChemBase ID: 571510
• Molecular Formular: C17H19N3S
• Molecular Mass: 297.41786
• Monoisotopic Mass: 297.12996862
• SMILES: c12c(sc(c2)C)ncnc1c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1ncnc2c1cc(s2)C)C)C
• InChI: InChI=1S/C17H19N3S/c1-11-9-15-16(18-10-19-17(15)21-11)14-7-5-13(6-8-14)12(2)20(3)4/h5-10,12H,1-4H3
• InChIKey: LOHXZEPEDJPTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[1-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]amine
• IUPAC Traditional name: dimethyl[1-(4-{6-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]amine
• Synonyms: N,N-dimethyl-1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)phenyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1188048
• LogD (pH = 7.4): 2.7023134
• Log P: 4.3301306
• Molar Refractivity: 88.797 cm^3
• Polarizability: 35.71904 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -3.41
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3