5-methanesulfonyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 652937
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCc1nc2c([nH]1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H19N5O3S/c1-10-18-9-14(25(3,22)23)16(19-10)17-7-6-15-20-12-5-4-11(24-2)8-13(12)21-15/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: UDBQKIQVKQVIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2-methylpyrimidin-4-amine
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370744
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.0020364847
• LogD (pH = 7.4): 0.77254254
• Log P: 0.8077468
• Molar Refractivity: 95.8703 cm^3
• Polarizability: 37.47234 Å^3
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.23
• LOG S: -3.55
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 6