2-(2-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 743418
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1c(N2CC(c3n(CC(=O)N)ccn3)CCC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-12-13(2)21-18(23(3)4)22-16(12)24-8-5-6-14(10-24)17-20-7-9-25(17)11-15(19)26/h7,9,14H,5-6,8,10-11H2,1-4H3,(H2,19,26)
• InChIKey: OYGBJJZWZWHNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.329179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0560473
• LogD (pH = 7.4): 1.0800632
• Log P: 1.5087794
• Molar Refractivity: 103.3129 cm^3
• Polarizability: 37.7468 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.83
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5