2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 437098
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C14H20N4O3S/c1-18(8-14(20)7-15-3-4-21-9-14)6-11-16-10-2-5-22-12(10)13(19)17-11/h2,5,15,20H,3-4,6-9H2,1H3,(H,16,17,19)
• InChIKey: CEOODUFWWQHBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-({[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino}methyl)-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-{[[(6-hydroxy-1,4-oxazepan-6-yl)methyl](methyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.769969
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.932266
• LogD (pH = 7.4): -2.4624932
• Log P: -1.3399332
• Molar Refractivity: 85.3598 cm^3
• Polarizability: 32.105907 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.71
• LOG S: -2.11
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4