3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 764270
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(Cn2nnc(c2)CCCC)CCC1
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C19H25N7O/c1-2-3-7-16-13-26(23-22-16)12-15-6-4-9-24(11-15)18(27)17-14-25-10-5-8-20-19(25)21-17/h5,8,10,13-15H,2-4,6-7,9,11-12H2,1H3
• InChIKey: ZKMDLFCSIFOSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 3-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-({3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5711886
• LogD (pH = 7.4): 1.5712049
• Log P: 1.5712051
• Molar Refractivity: 115.2104 cm^3
• Polarizability: 38.410748 Å^3
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -2.5
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 8