1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 475108
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: c1(nnn(c1)C1CCN(c2cc(ncn2)N)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1ncnc(c1)N)C
• InChI: InChI=1S/C16H24N8O/c1-11(2)8-18-16(25)13-9-24(22-21-13)12-3-5-23(6-4-12)15-7-14(17)19-10-20-15/h7,9-12H,3-6,8H2,1-2H3,(H,18,25)(H2,17,19,20)
• InChIKey: QUIGBVQARMLEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722008
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.45997593
• LogD (pH = 7.4): 0.8617562
• Log P: 1.079105
• Molar Refractivity: 108.607 cm^3
• Polarizability: 35.00496 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -3.05
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 5