(4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 481052
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(nc(nc2c1CCC2)N)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Nc1nc(N2CC[C@](C(C2)(C)C)(C)O)c2c(n1)CCC2
• InChI: InChI=1S/C15H24N4O/c1-14(2)9-19(8-7-15(14,3)20)12-10-5-4-6-11(10)17-13(16)18-12/h20H,4-9H2,1-3H3,(H2,16,17,18)/t15-/m0/s1
• InChIKey: GFRMAPIZTGTXCP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,3,4-trimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3711562
• LogD (pH = 7.4): 1.6923695
• Log P: 2.05401
• Molar Refractivity: 81.69 cm^3
• Polarizability: 30.081465 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.36
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1