N-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase ID: 469564
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(c2c(nc(n1)C)scc2)NC1CC2(OC1)CCNCC2
• Canonical SMILES: Cc1nc(NC2COC3(C2)CCNCC3)c2c(n1)scc2
• InChI: InChI=1S/C15H20N4OS/c1-10-17-13(12-2-7-21-14(12)18-10)19-11-8-15(20-9-11)3-5-16-6-4-15/h2,7,11,16H,3-6,8-9H2,1H3,(H,17,18,19)
• InChIKey: QXONBIGXQMFYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC Traditional name: N-{2-methylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• Synonyms: N-(2-methylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.416254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2397337
• LogD (pH = 7.4): -1.3204172
• Log P: 1.22345
• Molar Refractivity: 84.8028 cm^3
• Polarizability: 32.454666 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -2.52
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 2