4-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 793353
• Molecular Formular: C13H21N5O3S
• Molecular Mass: 327.40254
• Monoisotopic Mass: 327.13651056
• SMILES: c12c(ncnc1CN(C(=O)CCCS(=O)(=O)N)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H21N5O3S/c1-17(2)13-10-5-6-18(8-11(10)15-9-16-13)12(19)4-3-7-22(14,20)21/h9H,3-8H2,1-2H3,(H2,14,20,21)
• InChIKey: CDYSFCREQYFCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1350268
• LogD (pH = 7.4): -1.1144572
• Log P: -1.114169
• Molar Refractivity: 84.1517 cm^3
• Polarizability: 32.137054 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -2.04
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5