2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 793405
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: n1c(c(C(=O)NCc2n[nH]c(c2)COC)cnc1C(C)(C)C)O
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2,3)14-17-7-11(13(22)18-14)12(21)16-6-9-5-10(8-23-4)20-19-9/h5,7H,6,8H2,1-4H3,(H,16,21)(H,19,20)(H,17,18,22)
• InChIKey: GEUGTGKDMAMMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826773
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.220177
• LogD (pH = 7.4): 2.2200606
• Log P: 2.220219
• Molar Refractivity: 86.541 cm^3
• Polarizability: 31.957832 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.57
• LOG S: -2.02
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6