5-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 395025
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1(c(=O)cc(N2CC(CC2)CN)cn1)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O3/c1-20(2)17(24)15-4-3-14(25-15)11-22-16(23)7-13(9-19-22)21-6-5-12(8-18)10-21/h3-4,7,9,12H,5-6,8,10-11,18H2,1-2H3
• InChIKey: GXZFVFOHZPKHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC Traditional name: 5-({4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxopyridazin-1-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• Synonyms: 5-{[4-[3-(aminomethyl)-1-pyrrolidinyl]-6-oxo-1(6H)-pyridazinyl]methyl}-N,N-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.149646
• LogD (pH = 7.4): -3.7145383
• Log P: -1.1261936
• Molar Refractivity: 95.8046 cm^3
• Polarizability: 35.084503 Å^3
• Polar Surface Area: 95.38 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: -1.23
• LOG S: -1.98
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 5