(3R,4R)-4-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}piperidin-3-ol

• ChemBase ID: 442976
• Molecular Formular: C13H23N5OS
• Molecular Mass: 297.41962
• Monoisotopic Mass: 297.16233138
• SMILES: n1c(nc(cc1N[C@H]1[C@H](O)CNCC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(N[C@@H]2CCNC[C@H]2O)cc(n1)N
• InChI: InChI=1S/C13H23N5OS/c1-2-3-6-20-13-17-11(14)7-12(18-13)16-9-4-5-15-8-10(9)19/h7,9-10,15,19H,2-6,8H2,1H3,(H3,14,16,17,18)/t9-,10-/m1/s1
• InChIKey: VRJRQOMIHRKRIA-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-{[6-amino-2-(butylthio)pyrimidin-4-yl]amino}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226043
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.5323768
• LogD (pH = 7.4): -0.9985713
• Log P: 1.3630904
• Molar Refractivity: 86.1247 cm^3
• Polarizability: 31.887802 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.18
• LOG S: -1.37
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6