N-methyl-N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase ID: 335960
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CCNC2)c1ccccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-22(25(2,23)24)11-10-19-17-14-8-9-18-12-15(14)20-16(21-17)13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,19,20,21)
• InChIKey: HIQSKQMMNRSKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• IUPAC Traditional name: N-methyl-N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• Synonyms: N-methyl-N-{2-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.456104
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.317839
• LogD (pH = 7.4): 0.43771917
• Log P: 1.2387726
• Molar Refractivity: 110.5674 cm^3
• Polarizability: 38.86718 Å^3
• Polar Surface Area: 87.22 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: 0.49
• LOG S: -1.25
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5