1-(2-aminoethyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 634746
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1nnn(c1)CCN)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C14H18N8O/c1-2-10(11-8-21-6-3-5-16-14(21)18-11)17-13(23)12-9-22(7-4-15)20-19-12/h3,5-6,8-10H,2,4,7,15H2,1H3,(H,17,23)
• InChIKey: MBVHPGPZESHRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657501
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5862694
• LogD (pH = 7.4): -2.757106
• Log P: -0.58530635
• Molar Refractivity: 96.7112 cm^3
• Polarizability: 31.48566 Å^3
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.16
• LOG S: -1.81
• Polar Surface Area: 116.02 Å^2
• Rotatable Bonds: 6