5-(hydroxymethyl)-2-methyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol

• ChemBase ID: 717069
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(CN2C(c3ncccc3)CCC2)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC1c1ccccn1)O)C
• InChI: InChI=1S/C17H21N3O2/c1-12-17(22)14(13(11-21)9-19-12)10-20-8-4-6-16(20)15-5-2-3-7-18-15/h2-3,5,7,9,16,21-22H,4,6,8,10-11H2,1H3
• InChIKey: WAKGFOSOCZAWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-2-methyl-4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2544514
• LogD (pH = 7.4): 0.42291772
• Log P: 0.59459096
• Molar Refractivity: 85.0519 cm^3
• Polarizability: 32.948948 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: 0.52
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4