1-{[(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase ID: 446799
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)cc(nc1SC)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1cc(N)nc(n1)SC
• InChI: InChI=1S/C16H27N5O2S/c1-24-16-18-14(17)6-15(19-16)21-8-11(12(9-21)10-22)7-20-4-2-13(23)3-5-20/h6,11-13,22-23H,2-5,7-10H2,1H3,(H2,17,18,19)/t11-,12-/m1/s1
• InChIKey: MIZVAXYDQKOYAP-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[(3R*,4R*)-1-[6-amino-2-(methylthio)pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981197
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.5353565
• LogD (pH = 7.4): -1.579315
• Log P: 0.19707705
• Molar Refractivity: 100.7783 cm^3
• Polarizability: 37.31705 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.19
• LOG S: -0.61
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5