N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 523767
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: c12c(ncnc1NCC1CNCCOC1)scc2
• Canonical SMILES: C1CNCC(CO1)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C12H16N4OS/c1-4-18-12-10(1)11(15-8-16-12)14-6-9-5-13-2-3-17-7-9/h1,4,8-9,13H,2-3,5-7H2,(H,14,15,16)
• InChIKey: MGXRBMIVLLJDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.328602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3604834
• LogD (pH = 7.4): -1.2709842
• Log P: 0.83133996
• Molar Refractivity: 72.8786 cm^3
• Polarizability: 27.741463 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -1.06
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 3