1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 564669
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(c2sccc2ncn1)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1scc2)C(=O)C
• InChI: InChI=1S/C13H16N4O2S/c1-9(18)16-3-4-17(7-10(19)6-16)13-12-11(2-5-20-12)14-8-15-13/h2,5,8,10,19H,3-4,6-7H2,1H3
• InChIKey: ACRJQQXAFFUDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-acetyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45088822
• LogD (pH = 7.4): 0.4577033
• Log P: 0.45779094
• Molar Refractivity: 76.7163 cm^3
• Polarizability: 29.869946 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -1.77
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1