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

• ChemBase ID: 580819
• Molecular Formular: C15H12ClN3OS
• Molecular Mass: 317.79328
• Monoisotopic Mass: 317.0389607
• SMILES: c12c(c3cc4c(OC(C4)CN)c(c3)Cl)ncnc1scc2
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2Cl)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H12ClN3OS/c16-12-5-8(3-9-4-10(6-17)20-14(9)12)13-11-1-2-21-15(11)19-7-18-13/h1-3,5,7,10H,4,6,17H2
• InChIKey: GBMPWPQYJBTGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10984311
• LogD (pH = 7.4): 1.1952018
• Log P: 3.0753431
• Molar Refractivity: 82.9768 cm^3
• Polarizability: 33.806564 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -2.46
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2