N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 318297
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1cc2c(OCO2)cc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4S/c1-27(23,24)16-10-21-18(22-17(16)13-3-2-6-19-9-13)20-8-12-4-5-14-15(7-12)26-11-25-14/h4-5,7,10,13,19H,2-3,6,8-9,11H2,1H3,(H,20,21,22)
• InChIKey: DKZQDPQARWZSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.59265
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.3545015
• LogD (pH = 7.4): -1.1001842
• Log P: 0.78017026
• Molar Refractivity: 102.1143 cm^3
• Polarizability: 39.5397 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.47
• LOG S: -1.44
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 5