5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 852002
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-14-10-15(2)26(24-14)18-8-9-25(13-18)19(27)16-11-21-20(22-12-16)23-17-6-4-3-5-7-17/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,21,22,23)
• InChIKey: XPKCBFDRWMVRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9723798
• LogD (pH = 7.4): 1.9751173
• Log P: 1.9751539
• Molar Refractivity: 115.3265 cm^3
• Polarizability: 38.674637 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.79
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4