N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine

• ChemBase ID: 727783
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c12c(sc(c2C)C)ncnc1NC1CC2(OC1)CCNCC2
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C16H22N4OS/c1-10-11(2)22-15-13(10)14(18-9-19-15)20-12-7-16(21-8-12)3-5-17-6-4-16/h9,12,17H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: XELATEPMMJSTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• IUPAC Traditional name: N-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-3-amine
• Synonyms: N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.065317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2390767
• LogD (pH = 7.4): -0.5322583
• Log P: 1.9884934
• Molar Refractivity: 90.2759 cm^3
• Polarizability: 34.20654 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: 2.61
• LOG S: -2.74
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 2