2,4-dimethyl-6-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine

• ChemBase ID: 476468
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)C)C)C1)COc1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C20H21N5O2/c1-13-10-18(22-14(2)21-13)20(26)25-9-8-17-16(11-25)19(24-23-17)12-27-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: XFOSJMYGZWPXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC Traditional name: 2,4-dimethyl-6-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• Synonyms: 5-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8194101
• LogD (pH = 7.4): 1.8195213
• Log P: 1.8195289
• Molar Refractivity: 102.5891 cm^3
• Polarizability: 38.221897 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.2
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4