3-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 692002
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C14H18N4O2S/c15-10-2-1-5-17(6-3-10)12(19)8-18-9-16-11-4-7-21-13(11)14(18)20/h4,7,9-10H,1-3,5-6,8,15H2
• InChIKey: XJKPLOXIHFURAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-aminoazepan-1-yl)-2-oxoethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(4-aminoazepan-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-[2-(4-amino-1-azepanyl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.310887
• LogD (pH = 7.4): -2.7675006
• Log P: -0.29176748
• Molar Refractivity: 82.4126 cm^3
• Polarizability: 30.459435 Å^3
• Polar Surface Area: 79.0 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: -0.01
• LOG S: -2.74
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 2