N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 513412
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: C(c1occc1)(CNc1ncnc(c1)COC)N(C)C
• Canonical SMILES: COCc1ncnc(c1)NCC(c1ccco1)N(C)C
• InChI: InChI=1S/C14H20N4O2/c1-18(2)12(13-5-4-6-20-13)8-15-14-7-11(9-19-3)16-10-17-14/h4-7,10,12H,8-9H2,1-3H3,(H,15,16,17)
• InChIKey: VGPCBGAYIBDVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: 1-(2-furyl)-N~2~-[6-(methoxymethyl)pyrimidin-4-yl]-N~1~,N~1~-dimethylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.88133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5159932
• LogD (pH = 7.4): 0.25825718
• Log P: 0.9373511
• Molar Refractivity: 78.9673 cm^3
• Polarizability: 29.402832 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -0.25
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 7