2-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)amino]propan-1-ol

• ChemBase ID: 563274
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(ncc(cn1)C)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNc1ncc(cn1)C
• InChI: InChI=1S/C13H17N3O2/c1-10-6-14-13(15-7-10)16-8-11(9-17)5-12-3-2-4-18-12/h2-4,6-7,11,17H,5,8-9H2,1H3,(H,14,15,16)
• InChIKey: PIQVNTLRIJLIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 2-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)amino]propan-1-ol
• Synonyms: 3-(2-furyl)-2-{[(5-methylpyrimidin-2-yl)amino]methyl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.04427
• LogD (pH = 7.4): 1.0465845
• Log P: 1.046614
• Molar Refractivity: 70.7183 cm^3
• Polarizability: 25.828638 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.27
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 6