1-({1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 866085
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: n1c(nc(cc1N1CC(Cn2nnc(c2)C(=O)O)CCC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H27N7O2/c1-2-15-10-17(21-19(20-15)24-7-3-4-8-24)25-9-5-6-14(11-25)12-26-13-16(18(27)28)22-23-26/h10,13-14H,2-9,11-12H2,1H3,(H,27,28)
• InChIKey: SFDBAUVIPNUYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0246966
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.0101597
• LogD (pH = 7.4): 0.76544684
• Log P: 1.0152392
• Molar Refractivity: 118.9832 cm^3
• Polarizability: 39.226944 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -4.36
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 6