1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine

• ChemBase ID: 577256
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(NCc2nc[nH]c2C)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NCc1nc[nH]c1C
• InChI: InChI=1S/C21H27N7/c1-14-4-5-18(15(2)26-14)19-6-9-22-21(27-19)28-10-7-17(8-11-28)23-12-20-16(3)24-13-25-20/h4-6,9,13,17,23H,7-8,10-12H2,1-3H3,(H,24,25)
• InChIKey: UWVQAQQCCHDMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine
• Synonyms: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3246155
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.68423
• LogD (pH = 7.4): 0.22177559
• Log P: 1.4455035
• Molar Refractivity: 111.2385 cm^3
• Polarizability: 43.289673 Å^3
• Polar Surface Area: 82.62 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: 2.48
• LOG S: -3.06
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 5