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

• ChemBase ID: 625206
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(CN2CCCC2)C)CC1)C
• Canonical SMILES: O=C(C(CN1CCCC1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H31N5O2/c1-15(14-23-7-3-4-8-23)19(26)20-12-16-5-9-24(10-6-16)17-11-18(25)22(2)21-13-17/h11,13,15-16H,3-10,12,14H2,1-2H3,(H,20,26)
• InChIKey: SWSWPOMBIIVDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyrrolidin-1-yl)propanamide
• IUPAC Traditional name: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyrrolidin-1-yl)propanamide
• Synonyms: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-3-(1-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.741514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2780552
• LogD (pH = 7.4): -2.2782154
• Log P: 0.17024653
• Molar Refractivity: 104.4393 cm^3
• Polarizability: 39.114304 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -3.19
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6