6-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-4-amine

• ChemBase ID: 703206
• Molecular Formular: C11H18N4O3S
• Molecular Mass: 286.35062
• Monoisotopic Mass: 286.10996146
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H18N4O3S/c1-18-11-8-10(13-9-14-11)12-4-7-19(16,17)15-5-2-3-6-15/h8-9H,2-7H2,1H3,(H,12,13,14)
• InChIKey: VVVZSTRMXRCLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-4-amine
• Synonyms: 6-methoxy-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.705961
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24017656
• LogD (pH = 7.4): -0.14897731
• Log P: -0.14767827
• Molar Refractivity: 73.5624 cm^3
• Polarizability: 27.924892 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -2.85
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5