5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 495099
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c12c([nH]nc2CCN(c2nc(nc(c2C)C)N(C)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-9-10(2)18-16(22(4)5)19-14(9)23-7-6-12-11(8-23)13(21-20-12)15(24)17-3/h6-8H2,1-5H3,(H,17,24)(H,20,21)
• InChIKey: NMRLLJAVXXKJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.394143
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36266202
• LogD (pH = 7.4): 0.9604011
• Log P: 1.1570848
• Molar Refractivity: 96.3561 cm^3
• Polarizability: 33.863483 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.56
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3