2-tert-butyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 766657
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(nc(nc3)C(C)(C)C)O)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H21N7O3/c1-16(2,3)15-17-8-10(12(24)20-15)13(25)22-4-6-23(7-5-22)14(26)11-18-9-19-21-11/h8-9H,4-7H2,1-3H3,(H,17,20,24)(H,18,19,21)
• InChIKey: IBVQQXMRBMQHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-tert-butyl-5-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.225236
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7831221
• LogD (pH = 7.4): 1.7245841
• Log P: 1.7839258
• Molar Refractivity: 95.7295 cm^3
• Polarizability: 34.43451 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.11
• LOG S: -1.33
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 3