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

• ChemBase ID: 710362
• Molecular Formular: C11H18N4OS
• Molecular Mass: 254.35182
• Monoisotopic Mass: 254.12013222
• SMILES: n1c(N[C@H]2[C@H](O)CNCC2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(N[C@@H]2CCNC[C@H]2O)cc(n1)C
• InChI: InChI=1S/C11H18N4OS/c1-7-5-10(15-11(13-7)17-2)14-8-3-4-12-6-9(8)16/h5,8-9,12,16H,3-4,6H2,1-2H3,(H,13,14,15)/t8-,9-/m1/s1
• InChIKey: JAHPACSJIYPCJE-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226039
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.50308
• LogD (pH = 7.4): -1.4678792
• Log P: 0.50880796
• Molar Refractivity: 71.7795 cm^3
• Polarizability: 26.990313 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.06
• LOG S: -0.95
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 3