1,3-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 678593
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c12c(n(nc2C)C)ncnc1N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: Cn1nc(c2c1ncnc2N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H18N6/c1-11-16-17(23(2)22-11)19-10-20-18(16)24-8-7-13-12-5-3-4-6-14(12)21-15(13)9-24/h3-6,10,21H,7-9H2,1-2H3
• InChIKey: NXMGVPCTAHEHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 1,3-dimethyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrazolo[3,4-d]pyrimidine
• Synonyms: 2-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.433641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7370023
• LogD (pH = 7.4): 2.4556046
• Log P: 2.4809318
• Molar Refractivity: 106.1258 cm^3
• Polarizability: 36.378696 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -5.51
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 1