2,4-dimethoxy-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine

• ChemBase ID: 338567
• Molecular Formular: C13H15N5O3
• Molecular Mass: 289.2899
• Monoisotopic Mass: 289.11748937
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C13H15N5O3/c1-20-11-5-10(15-13(16-11)21-2)12(19)18-4-3-9-8(7-18)6-14-17-9/h5-6H,3-4,7H2,1-2H3,(H,14,17)
• InChIKey: BPRWDFMOMUNUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• IUPAC Traditional name: 2,4-dimethoxy-6-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrimidine
• Synonyms: 5-[(2,6-dimethoxy-4-pyrimidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45123455
• LogD (pH = 7.4): 0.45132226
• Log P: 0.4513245
• Molar Refractivity: 76.0055 cm^3
• Polarizability: 27.73205 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -2.81
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 1