[(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 454019
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c(nccc1CN(Cc1c(OC)cccc1)Cc1cnccc1)C(C)C
• Canonical SMILES: COc1ccccc1CN(Cc1ccnc(n1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-17(2)22-24-12-10-20(25-22)16-26(14-18-7-6-11-23-13-18)15-19-8-4-5-9-21(19)27-3/h4-13,17H,14-16H2,1-3H3
• InChIKey: GKRGUXDOZBEFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-isopropylpyrimidin-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(2-isopropylpyrimidin-4-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -1.93

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.47402
• LogD (pH = 7.4): 3.8457232
• Log P: 3.8532763
• Molar Refractivity: 108.1001 cm^3
• Polarizability: 41.85354 Å^3
• Polar Surface Area: 51.14 Å^2