6,7-dimethoxy-2-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 681382
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1(c(CN2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H31N5O2/c1-31-23-14-19-8-13-29(16-20(19)15-24(23)32-2)21-6-3-11-28(17-21)18-22-7-4-12-30(22)25-26-9-5-10-27-25/h4-5,7,9-10,12,14-15,21H,3,6,8,11,13,16-18H2,1-2H3
• InChIKey: BZFBLYRMUSHMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5121328
• LogD (pH = 7.4): 2.2823184
• Log P: 3.484666
• Molar Refractivity: 136.9198 cm^3
• Polarizability: 48.573483 Å^3
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.06
• LOG S: -2.56
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 4