2-(dimethylamino)-4-methyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 571532
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nc(nc2)N(C)C)C)cc1)N
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S/c1-10-13(9-18-15(19-10)20(2)3)14(21)17-8-11-4-6-12(7-5-11)24(16,22)23/h4-7,9H,8H2,1-3H3,(H,17,21)(H2,16,22,23)
• InChIKey: DXEUQZIDPUUJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-methyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-4-methyl-N-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217189
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3717571
• LogD (pH = 7.4): 0.3721576
• Log P: 0.37275577
• Molar Refractivity: 92.434 cm^3
• Polarizability: 34.736156 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.52
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 5