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

• ChemBase ID: 518997
• Molecular Formular: C30H28N4O3
• Molecular Mass: 492.56832
• Monoisotopic Mass: 492.21614078
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)c1ccncc1
• InChI: InChI=1S/C30H28N4O3/c1-36-24-7-4-6-22(17-24)25-19-32-29(21-9-13-31-14-10-21)33-28(25)20-11-15-34(16-12-20)30(35)27-18-23-5-2-3-8-26(23)37-27/h2-10,13-14,17,19-20,27H,11-12,15-16,18H2,1H3
• InChIKey: RJSZPUDHKYYDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694422
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.255299
• LogD (pH = 7.4): 4.257861
• Log P: 4.257894
• Molar Refractivity: 151.1819 cm^3
• Polarizability: 56.16163 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.34
• LOG S: -5.47
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 4