1-[2-(thiophen-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 842701
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c(c2cscc2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1cscc1
• InChI: InChI=1S/C12H13N3OS/c16-10-2-5-15(7-10)11-1-4-13-12(14-11)9-3-6-17-8-9/h1,3-4,6,8,10,16H,2,5,7H2
• InChIKey: WAJCGCPTHMSBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(thiophen-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-(thiophen-3-yl)pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: 1-[2-(3-thienyl)pyrimidin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8299055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0669096
• LogD (pH = 7.4): 2.2300897
• Log P: 2.2326376
• Molar Refractivity: 78.8402 cm^3
• Polarizability: 25.877193 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.45
• LOG S: -1.39
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2