4-(1-butyl-1H-imidazol-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 688347
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H24N6/c1-2-3-9-23-12-8-20-17(23)14-5-10-24(11-6-14)18-15-4-7-19-16(15)21-13-22-18/h4,7-8,12-14H,2-3,5-6,9-11H2,1H3,(H,19,21,22)
• InChIKey: YPAWUALQZMVRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5839451
• LogD (pH = 7.4): 2.7075584
• Log P: 3.0403328
• Molar Refractivity: 96.4655 cm^3
• Polarizability: 36.314293 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.54
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5