2-[(4-methoxyphenyl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}morpholine

• ChemBase ID: 707198
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(CN2CC(OCC2)Cc2ccc(cc2)OC)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H24N4O2/c1-26-19-7-5-17(6-8-19)14-20-16-24(12-13-27-20)15-18-4-2-11-25(18)21-22-9-3-10-23-21/h2-11,20H,12-16H2,1H3
• InChIKey: DNYDDKYSYMIFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}morpholine
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}morpholine
• Synonyms: 2-(4-methoxybenzyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9460331
• LogD (pH = 7.4): 3.1543026
• Log P: 3.2481678
• Molar Refractivity: 115.4164 cm^3
• Polarizability: 40.42553 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -3.06
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5