4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 612423
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H17N5O2/c1-26(13-15-6-4-5-14-11-22-10-8-16(14)15)21(28)17-12-24-19(25-20(17)27)18-7-2-3-9-23-18/h2-12H,13H2,1H3,(H,24,25,27)
• InChIKey: ZPCOSSHMAJYOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.261143 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.612099
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1796145
• LogD (pH = 7.4): 3.2882066
• Log P: 3.290123
• Molar Refractivity: 115.6766 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.74