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

• ChemBase ID: 604640
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1c(N2CC(CNC(=O)CNC(=O)C(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CNC(=O)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-11(2)16(24)18-9-14(22)17-7-12-4-5-21(10-12)13-6-15(23)20(3)19-8-13/h6,8,11-12H,4-5,7,9-10H2,1-3H3,(H,17,22)(H,18,24)
• InChIKey: QEAKFURCTNQLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1718229
• LogD (pH = 7.4): -1.1718222
• Log P: -1.1718215
• Molar Refractivity: 91.5005 cm^3
• Polarizability: 34.05702 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.2
• LOG S: -1.93
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6