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

• ChemBase ID: 407751
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc(nc2)c2sccc2)O)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C18H19N5O2S/c1-11-8-12(2)23(21-11)13-5-6-22(10-13)18(25)14-9-19-16(20-17(14)24)15-4-3-7-26-15/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,19,20,24)
• InChIKey: RPVKNCFBZDKGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.735639
• LogD (pH = 7.4): 2.7381475
• Log P: 2.7384114
• Molar Refractivity: 121.4897 cm^3
• Polarizability: 37.537403 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: 1.11
• LOG S: -2.84
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3