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

• ChemBase ID: 406541
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-4-13-5-7-14(8-6-13)24(22,23)21-10-9-15-16(11-21)18-12-19-17(15)20(2)3/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: PMKALKVBZCGWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5897434
• LogD (pH = 7.4): 2.6091895
• Log P: 2.6094434
• Molar Refractivity: 96.4579 cm^3
• Polarizability: 36.629112 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.02
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3