3-(2-methoxyphenyl)-N-[2-(pyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 578445
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(c2nccnc2)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)c1cnccn1
• InChI: InChI=1S/C23H24N4O2/c1-29-21-5-3-2-4-18(21)7-9-23(28)26-20-8-6-17-10-13-27(16-19(17)14-20)22-15-24-11-12-25-22/h2-6,8,11-12,14-15H,7,9-10,13,16H2,1H3,(H,26,28)
• InChIKey: NSCGUINPBUHANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(pyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[2-(pyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-(2-pyrazin-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3636093
• LogD (pH = 7.4): 3.3637102
• Log P: 3.3637116
• Molar Refractivity: 115.0576 cm^3
• Polarizability: 42.813488 Å^3
• Polar Surface Area: 67.35 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: 3.21
• LOG S: -4.77
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6