N4-[1-(benzenesulfonyl)piperidin-4-yl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 483750
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: S(=O)(=O)(N1CCC(Nc2nc(ncc2C)N)CC1)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)NC1CCN(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C16H21N5O2S/c1-12-11-18-16(17)20-15(12)19-13-7-9-21(10-8-13)24(22,23)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3,(H3,17,18,19,20)
• InChIKey: HMCQLUMAUCAGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(benzenesulfonyl)piperidin-4-yl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(benzenesulfonyl)piperidin-4-yl]-5-methylpyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-[1-(phenylsulfonyl)piperidin-4-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.643877
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.06949133
• LogD (pH = 7.4): 1.1458509
• Log P: 1.3435179
• Molar Refractivity: 96.3895 cm^3
• Polarizability: 35.950783 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -3.06
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3