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

• ChemBase ID: 468029
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1)N1CCCCCC1
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)N1CCCCCC1)C
• InChI: InChI=1S/C15H25N5O3S/c1-18(2)15-16-13-11-20(10-7-12(13)14(21)17-15)24(22,23)19-8-5-3-4-6-9-19/h3-11H2,1-2H3,(H,16,17,21)
• InChIKey: WYRVROSUEGSXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005756
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47820726
• LogD (pH = 7.4): -0.4615968
• Log P: -0.4517848
• Molar Refractivity: 93.1162 cm^3
• Polarizability: 35.911003 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: 4
• H Donor: 1
• Log P: -0.24
• LOG S: -2.9
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 1