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

• ChemBase ID: 608950
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: c1(nnn(c1)C1CCN(c2nc(ncc2)N)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ccnc(n1)N)CC
• InChI: InChI=1S/C16H24N8O/c1-3-22(4-2)15(25)13-11-24(21-20-13)12-6-9-23(10-7-12)14-5-8-18-16(17)19-14/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H2,17,18,19)
• InChIKey: IPHNRUAXEORLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831198
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.46026123
• LogD (pH = 7.4): 0.6079074
• Log P: 0.85642225
• Molar Refractivity: 108.8892 cm^3
• Polarizability: 35.00877 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.42
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5