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

• ChemBase ID: 420723
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nc(ncc1c1cccc(c1)OC)c1ccncc1)\C
• InChI: InChI=1S/C26H30N4O/c1-4-19(2)18-30-14-10-20(11-15-30)25-24(22-6-5-7-23(16-22)31-3)17-28-26(29-25)21-8-12-27-13-9-21/h4-9,12-13,16-17,20H,10-11,14-15,18H2,1-3H3/b19-4+
• InChIKey: ZNNJZNJIPYRPHJ-RMOCHZDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-4-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-(3-methoxyphenyl)-4-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-(3-methoxyphenyl)-4-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2623725
• LogD (pH = 7.4): 2.8709946
• Log P: 4.5954995
• Molar Refractivity: 137.0119 cm^3
• Polarizability: 50.381134 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: 4.2
• LOG S: -4.95
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5