N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 385124
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(Cc2c(C1)cccc2)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-27-15-17-8-6-5-7-16(17)11-20(27)14-23-21(28)18-12-24-22(25-13-18)26-19-9-3-2-4-10-19/h2-10,12-13,20H,11,14-15H2,1H3,(H,23,28)(H,24,25,26)
• InChIKey: WJHZTDKAIBHWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.7411 cm^3
• Polarizability: 41.703487 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.753609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2471144
• LogD (pH = 7.4): 2.8128376
• Log P: 3.0855367

供应商提供(Chembridge)

• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.85