(5-methyl-7-{thieno[3,2-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase ID: 370375
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c2sccc2ncn1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncnc2c1scc2
• InChI: InChI=1S/C16H15N3OS/c1-9-4-10-6-11(7-17)20-15(10)12(5-9)14-16-13(2-3-21-16)18-8-19-14/h2-5,8,11H,6-7,17H2,1H3
• InChIKey: HMLHQALIVDYFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-7-{thieno[3,2-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC Traditional name: (5-methyl-7-{thieno[3,2-d]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• Synonyms: 1-(5-methyl-7-thieno[3,2-d]pyrimidin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Donor: 1
• LogD (pH = 5.5): 0.037611827
• LogD (pH = 7.4): 1.1229473
• Log P: 3.0031083
• Molar Refractivity: 82.8886 cm^3
• Polarizability: 34.390903 Å^3
• Polar Surface Area: 61.03 Å^2
• H Acceptors: 4

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -2.74
• Polar Surface Area: 61.03 Å^2