1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 530161
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H23N7/c1-2-4-15-22-23-17(25(15)9-3-1)13-6-10-24(11-7-13)18-14-5-8-19-16(14)20-12-21-18/h5,8,12-13H,1-4,6-7,9-11H2,(H,19,20,21)
• InChIKey: LDCFTPRJVUWRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49191225
• LogD (pH = 7.4): 1.7998863
• Log P: 1.9951872
• Molar Refractivity: 99.3461 cm^3
• Polarizability: 36.4723 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -2.93
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2