5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 819715
• Molecular Formular: C21H22N4OS2
• Molecular Mass: 410.55558
• Monoisotopic Mass: 410.12350334
• SMILES: N1(C(=O)c2cscc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cscc1)SCc1cccnc1
• InChI: InChI=1S/C21H22N4OS2/c1-15-10-23-21(28-13-16-4-2-7-22-11-16)24-19(15)17-5-3-8-25(12-17)20(26)18-6-9-27-14-18/h2,4,6-7,9-11,14,17H,3,5,8,12-13H2,1H3
• InChIKey: XIJQUCQJYQYEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]-4-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrimidine
• Synonyms: 5-methyl-2-[(3-pyridinylmethyl)thio]-4-[1-(3-thienylcarbonyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8306582
• LogD (pH = 7.4): 3.907499
• Log P: 3.908597
• Molar Refractivity: 115.1846 cm^3
• Polarizability: 43.487167 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -6.27
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5