N-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide

• ChemBase ID: 533876
• Molecular Formular: C14H24N6O3S
• Molecular Mass: 356.44376
• Monoisotopic Mass: 356.16305966
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CNS(=O)(=O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C14H24N6O3S/c1-18(2)13-10-6-7-20(12(21)8-15-24(5,22)23)9-11(10)16-14(17-13)19(3)4/h15H,6-9H2,1-5H3
• InChIKey: ITGWBUBXPBDQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide
• Synonyms: N-{2-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957994
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3284163
• LogD (pH = 7.4): -0.7965675
• Log P: -0.7815262
• Molar Refractivity: 93.8448 cm^3
• Polarizability: 35.126038 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.15
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4