1-amino-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 690036
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2(CC2)N)CC1)C
• Canonical SMILES: O=C(C1(N)CC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H23N5O2/c1-19-13(21)8-12(10-18-19)20-6-2-11(3-7-20)9-17-14(22)15(16)4-5-15/h8,10-11H,2-7,9,16H2,1H3,(H,17,22)
• InChIKey: KXMOQCFSQNGAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.267534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7225597
• LogD (pH = 7.4): -2.0641444
• Log P: -1.1374665
• Molar Refractivity: 84.8061 cm^3
• Polarizability: 31.769762 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.04
• LOG S: -0.99
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4