2-[(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 445007
• Molecular Formular: C27H31N5O2S
• Molecular Mass: 489.63234
• Monoisotopic Mass: 489.21984626
• SMILES: n1c([nH]c2c1cccc2)CN1CC(c2c(c3cc(OC)ccc3)cnc(n2)SCCOC)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)Cc1nc2c([nH]1)cccc2)c1cccc(c1)OC
• InChI: InChI=1S/C27H31N5O2S/c1-33-13-14-35-27-28-16-22(19-7-5-9-21(15-19)34-2)26(31-27)20-8-6-12-32(17-20)18-25-29-23-10-3-4-11-24(23)30-25/h3-5,7,9-11,15-16,20H,6,8,12-14,17-18H2,1-2H3,(H,29,30)
• InChIKey: SWSSJONHVLDSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-({3-[2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480449
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6427817
• LogD (pH = 7.4): 4.1615114
• Log P: 4.397433
• Molar Refractivity: 141.2872 cm^3
• Polarizability: 57.02291 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.11
• LOG S: -6.0
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 7