N,N-dimethyl-4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide

• ChemBase ID: 396443
• Molecular Formular: C14H17N5O3S
• Molecular Mass: 335.38148
• Monoisotopic Mass: 335.10521043
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ccncc2)CC1)N(C)C
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)N(C)C)c1ccncc1
• InChI: InChI=1S/C14H17N5O3S/c1-18(2)23(21,22)19-8-5-11-12(9-19)16-13(17-14(11)20)10-3-6-15-7-4-10/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,17,20)
• InChIKey: WSESFFDEPBKZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-oxo-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-sulfonamide
• Synonyms: N,N-dimethyl-4-oxo-2-pyridin-4-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993791
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3783505
• LogD (pH = 7.4): -1.3831525
• Log P: -1.3734242
• Molar Refractivity: 86.0187 cm^3
• Polarizability: 33.136795 Å^3
• Polar Surface Area: 94.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.98
• LOG S: -2.12
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 1