4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 539032
• Molecular Formular: C19H17N7O2
• Molecular Mass: 375.38398
• Monoisotopic Mass: 375.14437282
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cn1cncn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H17N7O2/c1-25(9-14-4-2-3-13-7-20-6-5-15(13)14)19(28)16-8-22-17(24-18(16)27)10-26-12-21-11-23-26/h2-8,11-12H,9-10H2,1H3,(H,22,24,27)
• InChIKey: YDEJPZFEMDVGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.771111
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4538218
• LogD (pH = 7.4): 1.5626727
• Log P: 1.564504
• Molar Refractivity: 114.9952 cm^3
• Polarizability: 39.15637 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.77
• LOG S: -2.59
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 5