6-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 603452
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3cc(ncn3)O)CCC1)C(C)C)ncn2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H21N7O2/c1-11(2)15-6-14(23-18-21-10-22-25(15)18)17(27)24-5-3-4-12(8-24)13-7-16(26)20-9-19-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20,26)
• InChIKey: VOQMIPJQJVJVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 6-{1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9078102
• LogD (pH = 7.4): 1.907793
• Log P: 1.9078135
• Molar Refractivity: 111.4424 cm^3
• Polarizability: 36.763885 Å^3
• Polar Surface Area: 109.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.5
• LOG S: -1.91
• Polar Surface Area: 109.4 Å^2
• Rotatable Bonds: 3