4-(6-methyl-2-propylpyrimidin-4-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase ID: 758813
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(C(=O)Nc2cnc(cc2)C)NCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCNC(C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H26N6O/c1-4-5-17-22-14(3)10-18(24-17)25-9-8-20-16(12-25)19(26)23-15-7-6-13(2)21-11-15/h6-7,10-11,16,20H,4-5,8-9,12H2,1-3H3,(H,23,26)
• InChIKey: LMKFTDIAEPWAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methyl-2-propylpyrimidin-4-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-(6-methyl-2-propylpyrimidin-4-yl)-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• Synonyms: 4-(6-methyl-2-propyl-4-pyrimidinyl)-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.310178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8167741
• LogD (pH = 7.4): 1.9045651
• Log P: 2.2288337
• Molar Refractivity: 103.2054 cm^3
• Polarizability: 38.55136 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -3.19
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 5