7-(2-methoxybenzenesulfonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 669365
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N(C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-18-14-11-21(10-9-13(14)17(19-12)20(2)3)25(22,23)16-8-6-5-7-15(16)24-4/h5-8H,9-11H2,1-4H3
• InChIKey: UXTNXVBUYZISQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxybenzenesulfonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(2-methoxybenzenesulfonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(2-methoxyphenyl)sulfonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0602093
• LogD (pH = 7.4): 2.242899
• Log P: 2.2458086
• Molar Refractivity: 97.9033 cm^3
• Polarizability: 37.331917 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.46
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3