2-(furan-2-yl)-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine

• ChemBase ID: 696761
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H26N6O/c1-2-6-19-24-25-21(27(19)9-3-1)17-7-10-26(11-8-17)15-16-13-22-20(23-14-16)18-5-4-12-28-18/h4-5,12-14,17H,1-3,6-11,15H2
• InChIKey: MSMSTPRERLHTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-[(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)methyl]pyrimidine
• Synonyms: 3-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42752838
• LogD (pH = 7.4): 1.3469247
• Log P: 2.0392
• Molar Refractivity: 119.9096 cm^3
• Polarizability: 41.309746 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.56
• LOG S: -2.28
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4