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

• ChemBase ID: 715275
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C19H21N7O/c1-13(18-25-23-12-26(18)16-6-2-3-7-16)24-19(27)15-10-21-17(22-11-15)14-5-4-8-20-9-14/h4-5,8-13,16H,2-3,6-7H2,1H3,(H,24,27)
• InChIKey: UGFOKDXCXSYSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8302323
• LogD (pH = 7.4): 0.8385486
• Log P: 0.83865684
• Molar Refractivity: 112.866 cm^3
• Polarizability: 38.376434 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.74
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5