2-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 558391
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc(nc2)C2CC2)O)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C17H21N5O2/c1-10-7-11(2)22(20-10)13-5-6-21(9-13)17(24)14-8-18-15(12-3-4-12)19-16(14)23/h7-8,12-13H,3-6,9H2,1-2H3,(H,18,19,23)
• InChIKey: GEIKYBLIINRXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-cyclopropyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9678657
• LogD (pH = 7.4): 1.9704664
• Log P: 1.9706382
• Molar Refractivity: 101.2123 cm^3
• Polarizability: 33.314384 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.0
• LOG S: -2.9
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3