2-cyclohexyl-5-[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidine

• ChemBase ID: 664632
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H27N7/c1-2-4-17(5-3-1)19-23-12-16(13-24-19)14-27-8-10-28(11-9-27)21-18-6-7-22-20(18)25-15-26-21/h6-7,12-13,15,17H,1-5,8-11,14H2,(H,22,25,26)
• InChIKey: XLZULOPMIMSTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-5-[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-cyclohexyl-5-[(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidine
• Synonyms: 4-{4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2261242
• LogD (pH = 7.4): 3.2429318
• Log P: 3.3719714
• Molar Refractivity: 111.6571 cm^3
• Polarizability: 42.271465 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -2.57
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4