2-cyclopropyl-4-hydroxy-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 476952
• Molecular Formular: C15H20N6O3
• Molecular Mass: 332.3577
• Monoisotopic Mass: 332.15968853
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)c1c(nc(nc1)C1CC1)O)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cnc(nc1O)C1CC1)C
• InChI: InChI=1S/C15H20N6O3/c1-9(13-20-17-8-21(13)5-6-24-2)18-14(22)11-7-16-12(10-3-4-10)19-15(11)23/h7-10H,3-6H2,1-2H3,(H,18,22)(H,16,19,23)
• InChIKey: HMTCYMIDGNQBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.888555
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5457668
• LogD (pH = 7.4): 0.54573965
• Log P: 0.5458779
• Molar Refractivity: 88.5601 cm^3
• Polarizability: 32.17566 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.54
• LOG S: -2.47
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 7