1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 658348
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(n2nnc(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C19H25N7O/c1-13(2)11-15-12-26(23-22-15)16-5-9-24(10-6-16)18(27)17-14(3)21-19-20-7-4-8-25(17)19/h4,7-8,12-13,16H,5-6,9-11H2,1-3H3
• InChIKey: BUOPSYNHUFVBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.24
• LOG S: -3.4

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57693887
• LogD (pH = 7.4): 0.5770181
• Log P: 0.5770191
• Molar Refractivity: 115.2798 cm^3
• Polarizability: 38.335396 Å^3
• Polar Surface Area: 81.21 Å^2