1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 519015
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(c2n(c(nn2)CN2CCCC2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H26N8O/c1-25-17(14-26-8-2-3-9-26)23-24-18(25)15-5-11-27(12-6-15)19(29)16-13-28-10-4-7-21-20(28)22-16/h4,7,10,13,15H,2-3,5-6,8-9,11-12,14H2,1H3
• InChIKey: PQONDCNEXVLCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.0813558
• LogD (pH = 7.4): -0.7028494
• Log P: -0.5509804
• Molar Refractivity: 113.0047 cm^3
• Polarizability: 41.052776 Å^3
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0

供应商提供(Chembridge)

• Log P: -0.36
• LOG S: -3.08
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0