7-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 500594
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: c1(S(=O)(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)nc(n(c1)C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1cn(c(n1)C)C)C
• InChI: InChI=1S/C14H20N6O3S/c1-9-15-12(8-19(9)4)24(22,23)20-6-5-10-11(7-20)16-14(18(2)3)17-13(10)21/h8H,5-7H2,1-4H3,(H,16,17,21)
• InChIKey: RPUGDRNBICYTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-(1,2-dimethylimidazol-4-ylsulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.46
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.72

JChem

• Molar Refractivity: 90.5598 cm^3
• Polarizability: 34.034096 Å^3
• Polar Surface Area: 99.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.0057535
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.82732886
• LogD (pH = 7.4): -0.8105678
• Log P: -0.8007629