({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase ID: 669233
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1(c2ncccn2)c(ccc1)CNCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1cccn1c1ncccn1
• InChI: InChI=1S/C21H20N6O/c1-16-7-8-19(15-26-16)28-20-17(5-2-9-23-20)13-22-14-18-6-3-12-27(18)21-24-10-4-11-25-21/h2-12,15,22H,13-14H2,1H3
• InChIKey: VHOQDYLMGHWKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC Traditional name: ({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• Synonyms: ({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl){[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20552105
• LogD (pH = 7.4): 2.064232
• Log P: 2.683633
• Molar Refractivity: 116.9908 cm^3
• Polarizability: 40.953617 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.06
• LOG S: -3.99
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7