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

• ChemBase ID: 569248
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H29N5/c1-15-10-16(2)25(23-15)19-8-9-24(14-19)13-17-11-21-20(22-12-17)18-6-4-3-5-7-18/h10-12,18-19H,3-9,13-14H2,1-2H3
• InChIKey: VUVHYJXXXGVPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8062074
• LogD (pH = 7.4): 2.4929287
• Log P: 2.9175658
• Molar Refractivity: 112.3918 cm^3
• Polarizability: 38.631344 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: 2.57
• LOG S: -2.86
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4