4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 545798
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H25N5/c1-12(2)17-18-7-5-15(19-17)10-21-8-6-16(11-21)22-14(4)9-13(3)20-22/h5,7,9,12,16H,6,8,10-11H2,1-4H3
• InChIKey: QJVCBSFKKKSXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-isopropylpyrimidine
• Synonyms: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79471666
• LogD (pH = 7.4): 2.1466277
• Log P: 2.286393
• Molar Refractivity: 99.8688 cm^3
• Polarizability: 33.83425 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -1.56
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4