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

• ChemBase ID: 533781
• Molecular Formular: C30H28N4O2
• Molecular Mass: 476.56892
• Monoisotopic Mass: 476.22122616
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)c1ccncc1
• InChI: InChI=1S/C30H28N4O2/c1-20-5-4-7-23(17-20)25-19-32-29(22-9-13-31-14-10-22)33-28(25)21-11-15-34(16-12-21)30(35)27-18-24-6-2-3-8-26(24)36-27/h2-10,13-14,17,19,21,27H,11-12,15-16,18H2,1H3
• InChIKey: FQSHLRPLPMHIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694422
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9511685
• LogD (pH = 7.4): 4.953752
• Log P: 4.953785
• Molar Refractivity: 149.7599 cm^3
• Polarizability: 55.432617 Å^3
• Polar Surface Area: 68.21 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: 3.8
• LOG S: -6.3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4