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

• ChemBase ID: 734483
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(N2Cc3c(CC2)ccc(NC(=O)CCc2c(OC)cccc2)c3)nc(ccn1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)c1nccc(n1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-11-13-25-24(26-17)28-14-12-18-7-9-21(15-20(18)16-28)27-23(29)10-8-19-5-3-4-6-22(19)30-2/h3-7,9,11,13,15H,8,10,12,14,16H2,1-2H3,(H,27,29)
• InChIKey: BIDFDWDQCRQAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.075082
• LogD (pH = 7.4): 4.0910373
• Log P: 4.0912447
• Molar Refractivity: 120.2597 cm^3
• Polarizability: 44.58083 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: 4.39
• LOG S: -5.88
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6