5-(3-methoxyphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine

• ChemBase ID: 368535
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccs1)c1ccncc1
• InChI: InChI=1S/C26H26N4OS/c1-31-22-5-2-4-21(16-22)24-17-28-26(20-7-11-27-12-8-20)29-25(24)19-9-13-30(14-10-19)18-23-6-3-15-32-23/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3
• InChIKey: CHWXQCMBIKWWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine
• IUPAC Traditional name: 5-(3-methoxyphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine
• Synonyms: 5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-[1-(2-thienylmethyl)-4-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5360281
• LogD (pH = 7.4): 3.127944
• Log P: 4.887017
• Molar Refractivity: 139.3962 cm^3
• Polarizability: 51.441723 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -5.05
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5