3-(2-methoxyphenyl)-N-[2-(pyrimidin-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 516978
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2)Cc1cncnc1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)Cc1cncnc1
• InChI: InChI=1S/C24H26N4O2/c1-30-23-5-3-2-4-20(23)7-9-24(29)27-22-8-6-19-10-11-28(16-21(19)12-22)15-18-13-25-17-26-14-18/h2-6,8,12-14,17H,7,9-11,15-16H2,1H3,(H,27,29)
• InChIKey: YMHCTPJWAXXLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(pyrimidin-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[2-(pyrimidin-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-[2-(pyrimidin-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7371647
• LogD (pH = 7.4): 3.003994
• Log P: 3.1144414
• Molar Refractivity: 119.8363 cm^3
• Polarizability: 45.04585 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: 1.92
• LOG S: -3.77
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7