(1S,2R)-2-({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase ID: 850500
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(ncc(CN([C@H]2[C@@H](O)CCCC2)C)cn1)NCc1ccccc1
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-23(17-9-5-6-10-18(17)24)14-16-12-21-19(22-13-16)20-11-15-7-3-2-4-8-15/h2-4,7-8,12-13,17-18,24H,5-6,9-11,14H2,1H3,(H,20,21,22)/t17-,18+/m1/s1
• InChIKey: VTXSGQFMZFVTSC-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-[{[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35838303
• LogD (pH = 7.4): 1.3740436
• Log P: 2.5915365
• Molar Refractivity: 98.3931 cm^3
• Polarizability: 37.262077 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -2.54
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6