5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine

• ChemBase ID: 386550
• Molecular Formular: C25H23N5OS
• Molecular Mass: 441.54802
• Monoisotopic Mass: 441.16233138
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2scnc2)CC1
• Canonical SMILES: O=C(c1scnc1)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C25H23N5OS/c1-17-5-2-3-7-20(17)21-14-28-24(19-6-4-10-26-13-19)29-23(21)18-8-11-30(12-9-18)25(31)22-15-27-16-32-22/h2-7,10,13-16,18H,8-9,11-12H2,1H3
• InChIKey: RKQJLZNKTYUUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• IUPAC Traditional name: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrimidine
• Synonyms: 5-(2-methylphenyl)-2-(3-pyridinyl)-4-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.707861
• LogD (pH = 7.4): 3.716474
• Log P: 3.7165852
• Molar Refractivity: 136.4059 cm^3
• Polarizability: 49.33837 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -5.41
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 4