2-(dimethylamino)-7-(ethanesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 827735
• Molecular Formular: C11H18N4O3S
• Molecular Mass: 286.35062
• Monoisotopic Mass: 286.10996146
• SMILES: c1([nH]c(=O)c2c(n1)CN(S(=O)(=O)CC)CC2)N(C)C
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C11H18N4O3S/c1-4-19(17,18)15-6-5-8-9(7-15)12-11(14(2)3)13-10(8)16/h4-7H2,1-3H3,(H,12,13,16)
• InChIKey: UQVBPNJTBGKLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-(ethanesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(ethanesulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-(ethylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2752745
• LogD (pH = 7.4): -1.2391498
• Log P: -1.2290201
• Molar Refractivity: 72.6775 cm^3
• Polarizability: 27.78237 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -2.79
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2