N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 693861
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C17H25N7O/c1-13-10-14(2)20-16(19-13)11-18-17(25)15-12-24(22-21-15)9-8-23-6-4-3-5-7-23/h10,12H,3-9,11H2,1-2H3,(H,18,25)
• InChIKey: OHRAEGAJMMTRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.460555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.302108
• LogD (pH = 7.4): -0.533711
• Log P: 0.67632264
• Molar Refractivity: 107.0532 cm^3
• Polarizability: 35.912254 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.57
• LOG S: -3.7
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6