N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 574960
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H21N7O2/c27-18(15-10-22-17(24-19(15)28)11-26-13-20-12-23-26)21-7-3-8-25-9-6-14-4-1-2-5-16(14)25/h1-2,4-5,10,12-13H,3,6-9,11H2,(H,21,27)(H,22,24,28)
• InChIKey: XFSOVLNKFGPEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.78085
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8800949
• LogD (pH = 7.4): 1.9370865
• Log P: 1.9380479
• Molar Refractivity: 117.8852 cm^3
• Polarizability: 38.45187 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -2.62
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 7