2-phenyl-7-(pyrrolidine-1-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 538598
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1)N1CCCC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c22-17-14-8-11-21(25(23,24)20-9-4-5-10-20)12-15(14)18-16(19-17)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19,22)
• InChIKey: MRHWRCFSBYWQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-7-(pyrrolidine-1-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-phenyl-7-(pyrrolidine-1-sulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-phenyl-7-(pyrrolidin-1-ylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24992275
• LogD (pH = 7.4): 0.24063373
• Log P: 0.25004572
• Molar Refractivity: 95.7166 cm^3
• Polarizability: 36.949757 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.25
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1