N-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 773395
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: C(=O)(c1c(nc(nc1)Cn1ncnc1)O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C16H16N6O2S/c23-15-13(5-18-14(20-15)7-21-10-17-9-19-21)16(24)22(12-1-2-12)6-11-3-4-25-8-11/h3-5,8-10,12H,1-2,6-7H2,(H,18,20,23)
• InChIKey: UPDHNINJIREPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-hydroxy-N-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-4-hydroxy-N-(3-thienylmethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.764991
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9704702
• LogD (pH = 7.4): 1.970501
• Log P: 1.9706858
• Molar Refractivity: 105.0189 cm^3
• Polarizability: 34.261868 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -2.72
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6