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

• ChemBase ID: 430742
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ncnc2)C)C1)COc1ccccc1
• Canonical SMILES: O=C(c1cncnc1C)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-13-15(9-20-12-21-13)19(25)24-8-7-17-16(10-24)18(23-22-17)11-26-14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: YDMCXQVKRVUINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8871784
• LogD (pH = 7.4): 0.8872103
• Log P: 0.88721704
• Molar Refractivity: 98.3367 cm^3
• Polarizability: 36.456333 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: 1.08
• LOG S: -2.67
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4