(3S,4R)-3-ethyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 627647
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)CC)c2c(ncn1)[nH]cc2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C14H20N4O/c1-3-10-8-18(7-5-14(10,2)19)13-11-4-6-15-12(11)16-9-17-13/h4,6,9-10,19H,3,5,7-8H2,1-2H3,(H,15,16,17)/t10-,14+/m0/s1
• InChIKey: WEKQWWNQQHITJQ-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-4-methyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24156597
• LogD (pH = 7.4): 1.5467219
• Log P: 1.7409893
• Molar Refractivity: 75.8834 cm^3
• Polarizability: 28.841084 Å^3
• Polar Surface Area: 65.04 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: 1.82
• LOG S: -2.65
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 2