N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 738905
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(C(=O)NCc2c(N(C3CCCCC3)C)nccc2)ccc(=O)n1C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(=O)n(n1)C)C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c1-23(15-8-4-3-5-9-15)18-14(7-6-12-20-18)13-21-19(26)16-10-11-17(25)24(2)22-16/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,21,26)
• InChIKey: RKNGQJIUFDDIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.812967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6137123
• LogD (pH = 7.4): 2.2872677
• Log P: 2.3116786
• Molar Refractivity: 102.0599 cm^3
• Polarizability: 37.80556 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -4.28
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5