N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(N-methylmethanesulfonamido)propanamide

• ChemBase ID: 519617
• Molecular Formular: C15H25N5O4S
• Molecular Mass: 371.4551
• Monoisotopic Mass: 371.16272531
• SMILES: S(=O)(=O)(N(CCC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1)C)C
• Canonical SMILES: O=C(CCN(S(=O)(=O)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H25N5O4S/c1-18(25(3,23)24)6-5-14(21)16-9-12-4-7-20(11-12)13-8-15(22)19(2)17-10-13/h8,10,12H,4-7,9,11H2,1-3H3,(H,16,21)
• InChIKey: JTXQASUBKCUUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(N-methylmethanesulfonamido)propanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(N-methylmethanesulfonamido)propanamide
• Synonyms: N~3~-methyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.389701
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4596174
• LogD (pH = 7.4): -2.459616
• Log P: -2.459616
• Molar Refractivity: 95.4962 cm^3
• Polarizability: 36.38008 Å^3
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.66
• LOG S: -1.8
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 6