2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 444613
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c12c(c(=O)[nH]c(n1)CCNC1CCC3(CC1)CCNCC3)c(c(s2)C)C
• Canonical SMILES: O=c1[nH]c(CCNC2CCC3(CC2)CCNCC3)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C20H30N4OS/c1-13-14(2)26-19-17(13)18(25)23-16(24-19)5-10-22-15-3-6-20(7-4-15)8-11-21-12-9-20/h15,21-22H,3-12H2,1-2H3,(H,23,24,25)
• InChIKey: LJYPEIIQBGQEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.2574205
• Log P: 1.7429765
• Molar Refractivity: 107.8549 cm^3
• Polarizability: 40.874645 Å^3
• Polar Surface Area: 65.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.287294
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5748253

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -4.19
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3