N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 496859
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1n[nH]c3c1CCC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCc1n[nH]c3c1CCC3)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C19H20N8/c1-11-16-18(21-10-15-13-4-3-5-14(13)24-25-15)22-17(12-6-8-20-9-7-12)23-19(16)27(2)26-11/h6-9H,3-5,10H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: UAZZIDPDQCCNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3-dimethyl-6-(4-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.365621
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2088625
• LogD (pH = 7.4): 2.2111049
• Log P: 2.2111335
• Molar Refractivity: 126.9495 cm^3
• Polarizability: 39.10913 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.8
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 4