4-(1H-pyrazol-1-yl)-6-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 435791
• Molecular Formular: C19H19N9
• Molecular Mass: 373.41446
• Monoisotopic Mass: 373.17634165
• SMILES: n1nc(cn1C1CCN(c2cc(n3nccc3)ncn2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nnn(c1)C1CCN(CC1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C19H19N9/c1-2-7-20-16(4-1)17-13-28(25-24-17)15-5-10-26(11-6-15)18-12-19(22-14-21-18)27-9-3-8-23-27/h1-4,7-9,12-15H,5-6,10-11H2
• InChIKey: BWGLXJBQPYYCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-6-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-(pyrazol-1-yl)-6-{4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 4-(1H-pyrazol-1-yl)-6-[4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1412623
• LogD (pH = 7.4): 2.483844
• Log P: 2.4906332
• Molar Refractivity: 117.1563 cm^3
• Polarizability: 40.070736 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.89
• LOG S: -3.54
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4