N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide

• ChemBase ID: 841017
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1c(cc([nH]1)CN(C(=O)CCc1c(nc(nc1C)O)C)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H27N5O2/c1-11-14(12(2)20-17(25)19-11)7-8-16(24)23(6)10-13-9-15(22-21-13)18(3,4)5/h9H,7-8,10H2,1-6H3,(H,21,22)(H,19,20,25)
• InChIKey: LISSZJUADFMHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2894187
• LogD (pH = 7.4): 2.2899802
• Log P: 2.2899878
• Molar Refractivity: 97.8278 cm^3
• Polarizability: 36.794754 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.28
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 6