3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 548913
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12n(c(cc(n1)C(=O)N1CC(C(=O)c3cnccc3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-13(2)17-9-16(24-20-22-12-23-26(17)20)19(28)25-8-4-6-15(11-25)18(27)14-5-3-7-21-10-14/h3,5,7,9-10,12-13,15H,4,6,8,11H2,1-2H3
• InChIKey: SZLLTIRXNKEPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidine-3-carbonyl)pyridine
• Synonyms: {1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.02
• LOG S: -3.29
• Polar Surface Area: 93.35 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.843213
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7415045
• LogD (pH = 7.4): 1.7489408
• Log P: 1.7490367
• Molar Refractivity: 116.1381 cm^3
• Polarizability: 38.90992 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 4