4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 564173
• Molecular Formular: C19H23N9
• Molecular Mass: 377.44622
• Monoisotopic Mass: 377.20764178
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncn2)[nH]cc3)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc2c1cc[nH]2)Cn1cncc1
• InChI: InChI=1S/C19H23N9/c1-2-28-16(11-26-10-7-20-13-26)24-25-18(28)14-4-8-27(9-5-14)19-15-3-6-21-17(15)22-12-23-19/h3,6-7,10,12-14H,2,4-5,8-9,11H2,1H3,(H,21,22,23)
• InChIKey: UGXBSTNEDQQLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562948
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0118328
• LogD (pH = 7.4): 0.7596312
• Log P: 1.0156357
• Molar Refractivity: 109.3478 cm^3
• Polarizability: 39.933132 Å^3
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.58
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 5