(3R,4S)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol

• ChemBase ID: 479218
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(nc(cc(n1)C)NC)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H22N4O/c1-9-8-17(6-5-13(9,3)18)12-15-10(2)7-11(14-4)16-12/h7,9,18H,5-6,8H2,1-4H3,(H,14,15,16)/t9-,13+/m1/s1
• InChIKey: GHLZHZCVBREPQZ-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6680397
• LogD (pH = 7.4): 0.5860171
• Log P: 1.1131309
• Molar Refractivity: 74.9746 cm^3
• Polarizability: 27.205402 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -3.58
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2