(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase ID: 543775
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(c2c(nc(n1)C)scc2)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H17N3O2S/c1-11-18-16(14-4-7-23-17(14)19-11)20-5-6-22-15-3-2-12(10-21)8-13(15)9-20/h2-4,7-8,21H,5-6,9-10H2,1H3
• InChIKey: OMWLYPCSLMHQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: (4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• Synonyms: [4-(2-methylthieno[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0957549
• LogD (pH = 7.4): 3.1907434
• Log P: 3.1921027
• Molar Refractivity: 91.3042 cm^3
• Polarizability: 34.47807 Å^3
• Polar Surface Area: 58.48 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: 1.87
• LOG S: -3.18
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2