1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 388300
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c1(nnn(c1)C1CCN(c2nc(c(cn2)C)N)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ncc(c(n1)N)C)CC
• InChI: InChI=1S/C17H26N8O/c1-4-23(5-2)16(26)14-11-25(22-21-14)13-6-8-24(9-7-13)17-19-10-12(3)15(18)20-17/h10-11,13H,4-9H2,1-3H3,(H2,18,19,20)
• InChIKey: ORMHZHOODAGZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.19967024
• LogD (pH = 7.4): 1.2459612
• Log P: 1.3698436
• Molar Refractivity: 113.9304 cm^3
• Polarizability: 36.766804 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.78
• LOG S: -2.48
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1