4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase ID: 516204
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCCC1)OC
• InChI: InChI=1S/C21H23N5O3/c1-14-17(20(27)25-10-4-5-11-25)13-23-26(14)21-22-9-8-18(24-21)16-12-15(28-2)6-7-19(16)29-3/h6-9,12-13H,4-5,10-11H2,1-3H3
• InChIKey: KEJYQQZUPWYGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]pyrimidine
• Synonyms: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4354153
• LogD (pH = 7.4): 2.4354243
• Log P: 2.4354243
• Molar Refractivity: 110.2831 cm^3
• Polarizability: 42.186604 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.65
• LOG S: -3.96
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3