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

• ChemBase ID: 696107
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: n1(c(nnc1)CCNC(=O)c1cnc(nc1)c1ccncc1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H19N7O2/c1-26-9-8-24-12-22-23-15(24)4-7-19-17(25)14-10-20-16(21-11-14)13-2-5-18-6-3-13/h2-3,5-6,10-12H,4,7-9H2,1H3,(H,19,25)
• InChIKey: OURUWZVLBVKZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.137909
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8924969
• LogD (pH = 7.4): -0.8904141
• Log P: -0.89038676
• Molar Refractivity: 107.7018 cm^3
• Polarizability: 36.138397 Å^3
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.81
• LOG S: -2.4
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 8