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

• ChemBase ID: 692669
• Molecular Formular: C19H27N9
• Molecular Mass: 381.47798
• Monoisotopic Mass: 381.23894191
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cnc(nc2)NCC)CCC1)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H27N9/c1-3-21-19-22-9-15(10-23-19)11-27-7-4-5-16(12-27)18-25-24-17(26(18)2)13-28-8-6-20-14-28/h6,8-10,14,16H,3-5,7,11-13H2,1-2H3,(H,21,22,23)
• InChIKey: GHBCFWWOYBYKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8591774
• LogD (pH = 7.4): -0.63639855
• Log P: 0.09577869
• Molar Refractivity: 112.0951 cm^3
• Polarizability: 40.600574 Å^3
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -2.29
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 7