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

• ChemBase ID: 428046
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2)Cc1ncccn1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)Cc1ncccn1
• InChI: InChI=1S/C24H26N4O2/c1-30-22-6-3-2-5-19(22)8-10-24(29)27-21-9-7-18-11-14-28(16-20(18)15-21)17-23-25-12-4-13-26-23/h2-7,9,12-13,15H,8,10-11,14,16-17H2,1H3,(H,27,29)
• InChIKey: JIXPVUOAXITMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3293593
• LogD (pH = 7.4): 3.5593162
• Log P: 3.5631995
• Molar Refractivity: 119.347 cm^3
• Polarizability: 45.04752 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -4.75
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7