5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 838620
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H22N6/c1-14-9-15(2)25(23-14)17-6-8-24(13-17)12-16-10-21-19(22-11-16)18-5-3-4-7-20-18/h3-5,7,9-11,17H,6,8,12-13H2,1-2H3
• InChIKey: IQTNPILELMPKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46953773
• LogD (pH = 7.4): 1.2954054
• Log P: 1.9383366
• Molar Refractivity: 119.4474 cm^3
• Polarizability: 37.780575 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.17
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4