4-(3-carbamoylpyridin-2-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide

• ChemBase ID: 562710
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H24N6O2/c1-12-11-13(2)22-14(3)16(12)23-19(27)25-9-7-24(8-10-25)18-15(17(20)26)5-4-6-21-18/h4-6,11H,7-10H2,1-3H3,(H2,20,26)(H,23,27)
• InChIKey: LTYQHRZTXAOPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carbamoylpyridin-2-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(3-carbamoylpyridin-2-yl)-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide
• Synonyms: 4-[3-(aminocarbonyl)pyridin-2-yl]-N-(2,4,6-trimethylpyridin-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.656134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44675523
• LogD (pH = 7.4): 0.7682259
• Log P: 0.84891725
• Molar Refractivity: 105.242 cm^3
• Polarizability: 38.237038 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.38
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 3