8-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 614318
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: n1c(N2CCC3(CC(=O)NC3)CC2)cc(nc1N)Sc1sccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C16H19N5OS2/c17-15-19-11(8-13(20-15)24-14-2-1-7-23-14)21-5-3-16(4-6-21)9-12(22)18-10-16/h1-2,7-8H,3-6,9-10H2,(H,18,22)(H2,17,19,20)
• InChIKey: YYTKTTNJPVFQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[2-amino-6-(2-thienylthio)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6872537
• LogD (pH = 7.4): 2.5128818
• Log P: 2.5480404
• Molar Refractivity: 99.0385 cm^3
• Polarizability: 36.65125 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.71
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3