[(2R)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 421799
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c12n(c(cc(n1)C(=O)N1[C@@H](CO)CCC1)C(C)C)ncn2
• Canonical SMILES: OC[C@H]1CCCN1C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C14H19N5O2/c1-9(2)12-6-11(17-14-15-8-16-19(12)14)13(21)18-5-3-4-10(18)7-20/h6,8-10,20H,3-5,7H2,1-2H3/t10-/m1/s1
• InChIKey: MFAWFTWQXLAXAB-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl]methanol
• Synonyms: {(2R)-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7589138
• LogD (pH = 7.4): 0.7589144
• Log P: 0.7589144
• Molar Refractivity: 89.7535 cm^3
• Polarizability: 28.968018 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.32
• LOG S: -1.49
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3