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

• ChemBase ID: 746044
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: c1c(N2CC(CNC(=O)C(N)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(N)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H23N5O2/c1-14(2,15)13(21)16-7-10-4-5-19(9-10)11-6-12(20)18(3)17-8-11/h6,8,10H,4-5,7,9,15H2,1-3H3,(H,16,21)
• InChIKey: KVNRMNZVBARYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.016356
• LogD (pH = 7.4): -2.492428
• Log P: -1.23266
• Molar Refractivity: 82.0625 cm^3
• Polarizability: 30.653955 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: -1.63
• LOG S: -1.26
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4