N-benzyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 353959
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1(C2CN(C2)Cc2cnc(nc2)NCc2ccccc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-15-8-16(2)26(24-15)19-13-25(14-19)12-18-10-22-20(23-11-18)21-9-17-6-4-3-5-7-17/h3-8,10-11,19H,9,12-14H2,1-2H3,(H,21,22,23)
• InChIKey: MJSURAWXGTULMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7335197
• LogD (pH = 7.4): 2.3007696
• Log P: 2.315924
• Molar Refractivity: 116.4522 cm^3
• Polarizability: 39.12023 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.63
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6