N-benzyl-5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 662570
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-2-18-17-14-26(9-8-19(17)25-24-18)13-16-11-22-20(23-12-16)21-10-15-6-4-3-5-7-15/h3-7,11-12H,2,8-10,13-14H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: IZNDQHNADFHCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• Synonyms: N-benzyl-5-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3735417
• LogD (pH = 7.4): 2.0481622
• Log P: 2.4589207
• Molar Refractivity: 106.8333 cm^3
• Polarizability: 39.196808 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -2.76
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6