1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 758126
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H21N5O2/c1-13-4-5-15(21-12-13)19(26)6-10-23(11-7-19)17(25)16-14(2)22-18-20-8-3-9-24(16)18/h3-5,8-9,12,26H,6-7,10-11H2,1-2H3
• InChIKey: OYBRJFJMEQRBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31410635
• LogD (pH = 7.4): -0.19717506
• Log P: -0.19544066
• Molar Refractivity: 98.8692 cm^3
• Polarizability: 36.588932 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -3.14
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 2