5,6-dimethyl-3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 416501
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(=O)[nH]c(c(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(c(=O)[nH]c1C)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-12-11-14(19(25)21-13(12)2)20(26)24-10-6-9-17(24)18-22-15-7-4-5-8-16(15)23(18)3/h4-5,7-8,11,17H,6,9-10H2,1-3H3,(H,21,25)
• InChIKey: RDHMZJSTAVQSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5354526
• LogD (pH = 7.4): 1.6140697
• Log P: 1.6152761
• Molar Refractivity: 100.8694 cm^3
• Polarizability: 38.97811 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.02
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2