4-(5-methylpyridin-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase ID: 820850
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-15-4-5-18(23-11-15)21(28)6-9-26(10-7-21)20(27)17-13-24-19(25-14-17)16-3-2-8-22-12-16/h2-5,8,11-14,28H,6-7,9-10H2,1H3
• InChIKey: UABNJYBATIQJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397561
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8109581
• LogD (pH = 7.4): 0.9367934
• Log P: 0.9386427
• Molar Refractivity: 115.5871 cm^3
• Polarizability: 40.313572 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.23
• LOG S: -3.05
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 3