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

• ChemBase ID: 727979
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1c(c2c3c([nH]cc3)ccc2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H16N4O/c21-11-6-9-20(10-11)15-5-8-18-16(19-15)13-2-1-3-14-12(13)4-7-17-14/h1-5,7-8,11,17,21H,6,9-10H2
• InChIKey: ATMCQTNCEASDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.802036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4300086
• LogD (pH = 7.4): 2.6114378
• Log P: 2.6143355
• Molar Refractivity: 92.8209 cm^3
• Polarizability: 32.436615 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -2.84
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 2