[(1r,4r)-4-{[(6-ethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol

• ChemBase ID: 525180
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: n1c(cc(nc1)CC)NC[C@H]1CC[C@@H](CC1)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNc1ncnc(c1)CC
• InChI: InChI=1S/C14H23N3O/c1-2-13-7-14(17-10-16-13)15-8-11-3-5-12(9-18)6-4-11/h7,10-12,18H,2-6,8-9H2,1H3,(H,15,16,17)/t11-,12-
• InChIKey: SDUGIGVQTYGUEN-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-{[(6-ethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol
• IUPAC Traditional name: [(1r,4r)-4-{[(6-ethylpyrimidin-4-yl)amino]methyl}cyclohexyl]methanol
• Synonyms: (trans-4-{[(6-ethylpyrimidin-4-yl)amino]methyl}cyclohexyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.643053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4512672
• LogD (pH = 7.4): 1.977784
• Log P: 1.9914546
• Molar Refractivity: 74.5933 cm^3
• Polarizability: 27.900429 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.25
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5