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

• ChemBase ID: 477237
• Molecular Formular: C16H21N9O
• Molecular Mass: 355.39764
• Monoisotopic Mass: 355.18690634
• SMILES: c1(nnn(c1)C1CCN(c2nc(c(C#N)cn2)N)CC1)C(=O)NC(C)C
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C16H21N9O/c1-10(2)20-15(26)13-9-25(23-22-13)12-3-5-24(6-4-12)16-19-8-11(7-17)14(18)21-16/h8-10,12H,3-6H2,1-2H3,(H,20,26)(H2,18,19,21)
• InChIKey: PCKWLTDDVYRRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843215
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.545143
• LogD (pH = 7.4): 0.5485518
• Log P: 0.54860944
• Molar Refractivity: 109.3843 cm^3
• Polarizability: 35.039192 Å^3
• Polar Surface Area: 138.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -3.45
• Polar Surface Area: 138.64 Å^2
• Rotatable Bonds: 4