N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase ID: 321038
• Molecular Formular: C14H15N3O4S
• Molecular Mass: 321.3516
• Monoisotopic Mass: 321.07832698
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1ccc2c(c1)OCO2)S(=O)(=O)C
• InChI: InChI=1S/C14H15N3O4S/c1-9-15-7-13(22(2,18)19)14(17-9)16-6-10-3-4-11-12(5-10)21-8-20-11/h3-5,7H,6,8H2,1-2H3,(H,15,16,17)
• InChIKey: BUVROIIDQKGSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methanesulfonyl-2-methylpyrimidin-4-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.721131
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0069953
• LogD (pH = 7.4): 1.0072756
• Log P: 1.0072793
• Molar Refractivity: 82.2371 cm^3
• Polarizability: 31.401508 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.21
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 4