1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 617502
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: n1c(n2c(cc1N1CCC(n3nc(cc3)C(C)(C)C)(C(=O)O)CC1)nnc2)N
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nc(N)n2c(c1)nnc2)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H24N8O2/c1-17(2,3)12-4-7-26(23-12)18(15(27)28)5-8-24(9-6-18)13-10-14-22-20-11-25(14)16(19)21-13/h4,7,10-11H,5-6,8-9H2,1-3H3,(H2,19,21)(H,27,28)
• InChIKey: BFMMVOBTFMQUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-amino[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6147428
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7777763
• LogD (pH = 7.4): -1.4330585
• Log P: -0.7580906
• Molar Refractivity: 118.1071 cm^3
• Polarizability: 38.39826 Å^3
• Polar Surface Area: 127.46 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: 0.25
• LOG S: -3.13
• Polar Surface Area: 127.46 Å^2
• Rotatable Bonds: 4