5-{[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 751839
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c(S(=O)(=O)C)cnc(n1)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)C
• InChI: InChI=1S/C16H19N5O3S/c1-10-17-9-14(25(4,23)24)15(19-10)18-8-11-5-6-12-13(7-11)21(3)16(22)20(12)2/h5-7,9H,8H2,1-4H3,(H,17,18,19)
• InChIKey: DEKAKVUKTSMPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-{[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 1,3-dimethyl-5-({[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}methyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.722651
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0984256
• LogD (pH = 7.4): 1.0987076
• Log P: 1.0987113
• Molar Refractivity: 96.6388 cm^3
• Polarizability: 36.03702 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.58
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 4