3-[2-amino-4-methyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 841177
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: n12c(nnc1cccc2)C1CCN(c2nc(nc(c2CCC(=O)O)C)N)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)c1nnc2n1cccc2)N
• InChI: InChI=1S/C19H23N7O2/c1-12-14(5-6-16(27)28)18(22-19(20)21-12)25-10-7-13(8-11-25)17-24-23-15-4-2-3-9-26(15)17/h2-4,9,13H,5-8,10-11H2,1H3,(H,27,28)(H2,20,21,22)
• InChIKey: OUTBLXJLHOHNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino-4-methyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[2-amino-4-methyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidin-5-yl]propanoic acid
• Synonyms: 3-[2-amino-4-methyl-6-(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)pyrimidin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.081733
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.1176964
• LogD (pH = 7.4): -1.2408433
• Log P: -1.1269318
• Molar Refractivity: 108.9424 cm^3
• Polarizability: 38.736988 Å^3
• Polar Surface Area: 122.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -4.01
• Polar Surface Area: 122.53 Å^2
• Rotatable Bonds: 5