[1-({[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol

• ChemBase ID: 690841
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(ncnn1C)c1nc(ncc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C13H18N6O/c1-19-11(16-9-17-19)10-3-6-14-12(18-10)15-7-13(8-20)4-2-5-13/h3,6,9,20H,2,4-5,7-8H2,1H3,(H,14,15,18)
• InChIKey: ZWXONEPAASXMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol
• IUPAC Traditional name: [1-({[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol
• Synonyms: [1-({[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino}methyl)cyclobutyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798373
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6750179
• LogD (pH = 7.4): 0.6756284
• Log P: 0.67563623
• Molar Refractivity: 98.385 cm^3
• Polarizability: 28.606249 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.14
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5