4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 734760
• Molecular Formular: C28H28N4O2
• Molecular Mass: 452.54752
• Monoisotopic Mass: 452.22122616
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C/C=C/c1ccco1)c1ccncc1
• InChI: InChI=1S/C28H28N4O2/c1-33-25-6-2-5-23(19-25)26-20-30-28(22-9-13-29-14-10-22)31-27(26)21-11-16-32(17-12-21)15-3-7-24-8-4-18-34-24/h2-10,13-14,18-21H,11-12,15-17H2,1H3/b7-3+
• InChIKey: AHBVMOCUJJESAV-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0755365
• LogD (pH = 7.4): 3.8689866
• Log P: 4.7389555
• Molar Refractivity: 145.2158 cm^3
• Polarizability: 53.190643 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.05
• LOG S: -5.48
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6