1-{4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 775858
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-10-17(11(2)20-18(10)12(3)24)19(26)23-7-5-14(6-8-23)15-9-16(25)22-13(4)21-15/h9,14,20H,5-8H2,1-4H3,(H,21,22,25)
• InChIKey: ZIHZUCANUFXQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(4-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.874337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5965275
• LogD (pH = 7.4): 1.5965255
• Log P: 1.5965395
• Molar Refractivity: 100.1306 cm^3
• Polarizability: 36.831974 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.92
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3