1-(2-aminoethyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 624709
• Molecular Formular: C15H22N8O
• Molecular Mass: 330.38818
• Monoisotopic Mass: 330.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H22N8O/c16-4-8-23-11-13(20-21-23)14(24)19-9-12-3-1-7-22(10-12)15-17-5-2-6-18-15/h2,5-6,11-12H,1,3-4,7-10,16H2,(H,19,24)
• InChIKey: QHOGDZXPZNYSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.729597
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1434247
• LogD (pH = 7.4): -2.313114
• Log P: -0.14122762
• Molar Refractivity: 102.1504 cm^3
• Polarizability: 33.553276 Å^3
• Polar Surface Area: 114.85 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: -0.74
• LOG S: -2.29
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6