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

• ChemBase ID: 674300
• Molecular Formular: C14H23N5O3S
• Molecular Mass: 341.42912
• Monoisotopic Mass: 341.15216062
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)C)CC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-3-17-6-8-18(9-7-17)23(21,22)19-5-4-12-13(10-19)15-11(2)16-14(12)20/h3-10H2,1-2H3,(H,15,16,20)
• InChIKey: VFQNBYQIINQSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.223672
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2025993
• LogD (pH = 7.4): -1.9267536
• Log P: -1.8059987
• Molar Refractivity: 88.3038 cm^3
• Polarizability: 34.454613 Å^3
• Polar Surface Area: 85.32 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: -1.28
• LOG S: -1.91
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 1