(1r,4r)-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexan-1-ol

• ChemBase ID: 591671
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: n1c(nccc1OCC)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCOc1ccnc(n1)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C12H19N3O2/c1-2-17-11-7-8-13-12(15-11)14-9-3-5-10(16)6-4-9/h7-10,16H,2-6H2,1H3,(H,13,14,15)/t9-,10-
• InChIKey: BJPDLYCJHTTZKS-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexan-1-ol
• Synonyms: trans-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3407389
• LogD (pH = 7.4): 1.4065338
• Log P: 1.4074458
• Molar Refractivity: 67.0711 cm^3
• Polarizability: 24.998623 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -2.58
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4