(1S,2S)-2-{[4-(ethylamino)pyrimidin-2-yl]amino}cyclohexan-1-ol

• ChemBase ID: 529140
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: n1c(N[C@@H]2[C@@H](O)CCCC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C12H20N4O/c1-2-13-11-7-8-14-12(16-11)15-9-5-3-4-6-10(9)17/h7-10,17H,2-6H2,1H3,(H2,13,14,15,16)/t9-,10-/m0/s1
• InChIKey: NGOZMJMTJKIDHT-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{[4-(ethylamino)pyrimidin-2-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{[4-(ethylamino)pyrimidin-2-yl]amino}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{[4-(ethylamino)pyrimidin-2-yl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.136209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.077622384
• LogD (pH = 7.4): 1.1539351
• Log P: 1.3497101
• Molar Refractivity: 70.4937 cm^3
• Polarizability: 25.444477 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -3.04
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 4