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

• ChemBase ID: 370955
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)c(nns1)C
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1snnc1C)c1cccc(c1)C
• InChI: InChI=1S/C21H23N5OS/c1-13-6-4-7-16(10-13)18-11-22-15(3)23-19(18)17-8-5-9-26(12-17)21(27)20-14(2)24-25-28-20/h4,6-7,10-11,17H,5,8-9,12H2,1-3H3
• InChIKey: PQBMCBVNINUAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-5-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-5-(3-methylphenyl)pyrimidine
• Synonyms: 2-methyl-5-(3-methylphenyl)-4-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2194588
• LogD (pH = 7.4): 3.2195823
• Log P: 3.219584
• Molar Refractivity: 111.3032 cm^3
• Polarizability: 42.624012 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -5.45
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3