7-(4-methoxy-3-methylbenzenesulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 637935
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-9-13(5-6-16(12)24-4)25(22,23)21-8-7-14-15(10-21)18-11-19-17(14)20(2)3/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: FEWZGRFNPAEKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxy-3-methylbenzenesulfonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(4-methoxy-3-methylbenzenesulfonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(4-methoxy-3-methylphenyl)sulfonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9875035
• LogD (pH = 7.4): 2.0069497
• Log P: 2.0072033
• Molar Refractivity: 98.3201 cm^3
• Polarizability: 37.329235 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: 2.68
• LOG S: -4.13
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3