{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}({[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase ID: 673294
• Molecular Formular: C23H23N5S
• Molecular Mass: 401.52722
• Monoisotopic Mass: 401.16741676
• SMILES: N1(c2c(CNCc3n(c4nccs4)ccc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: c1cnc(c(c1)CNCc1cccn1c1nccs1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N5S/c1-2-6-20-17-27(13-9-18(20)5-1)22-19(7-3-10-25-22)15-24-16-21-8-4-12-28(21)23-26-11-14-29-23/h1-8,10-12,14,24H,9,13,15-17H2
• InChIKey: JGJLPLVMZHCYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}({[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC Traditional name: {[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}({[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl})amine
• Synonyms: 1-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2610512
• LogD (pH = 7.4): 4.0301185
• Log P: 4.7298207
• Molar Refractivity: 128.7376 cm^3
• Polarizability: 44.765965 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.99
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6