4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 576429
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)OC)c1ccncc1)OC
• InChI: InChI=1S/C30H32N4O3/c1-35-25-6-4-5-23(17-25)27-19-32-30(22-9-13-31-14-10-22)33-29(27)21-11-15-34(16-12-21)20-24-18-26(36-2)7-8-28(24)37-3/h4-10,13-14,17-19,21H,11-12,15-16,20H2,1-3H3
• InChIKey: AJVCXSCCUCMFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-[1-(2,5-dimethoxybenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7803786
• LogD (pH = 7.4): 3.572541
• Log P: 4.583751
• Molar Refractivity: 155.4327 cm^3
• Polarizability: 57.824352 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.47
• LOG S: -4.81
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 5