(3S,4R)-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3,4-diol

• ChemBase ID: 725185
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O)C(C)C)ncn2
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H21N5O3/c1-9(2)11-6-10(18-14-16-8-17-20(11)14)13(22)19-5-4-15(3,23)12(21)7-19/h6,8-9,12,21,23H,4-5,7H2,1-3H3/t12-,15+/m0/s1
• InChIKey: MCNUSCUVBIVCJT-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.108207144
• LogD (pH = 7.4): -0.10820691
• Log P: -0.10820653
• Molar Refractivity: 95.7096 cm^3
• Polarizability: 31.463358 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.33
• LOG S: -1.7
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 2