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

• ChemBase ID: 395873
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c1(c2c([nH]nc2C)C)nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C13H17N5O/c1-8-12(9(2)17-16-8)13-14-5-3-11(15-13)18-6-4-10(19)7-18/h3,5,10,19H,4,6-7H2,1-2H3,(H,16,17)
• InChIKey: ODHJQCYOGFIOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.760973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1368494
• LogD (pH = 7.4): 1.1592348
• Log P: 1.1595296
• Molar Refractivity: 85.163 cm^3
• Polarizability: 27.554728 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -2.58
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 2