N-ethyl-5-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 691793
• Molecular Formular: C19H28N10
• Molecular Mass: 396.49262
• Monoisotopic Mass: 396.24984095
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnc(nc2)NCC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C19H28N10/c1-3-21-19-22-9-15(10-23-19)11-27-7-5-16(6-8-27)18-26-25-17(29(18)4-2)12-28-14-20-13-24-28/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: ROCNTKVHJNCCKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-({4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidin-2-amine
• Synonyms: N-ethyl-5-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.2705076
• LogD (pH = 7.4): -0.5583845
• Log P: -0.067186445
• Molar Refractivity: 127.2237 cm^3
• Polarizability: 41.568615 Å^3
• Polar Surface Area: 102.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.21
• LOG S: -2.21
• Polar Surface Area: 102.47 Å^2
• Rotatable Bonds: 8