2-[2-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase ID: 515235
• Molecular Formular: C26H27N7
• Molecular Mass: 437.53948
• Monoisotopic Mass: 437.2327939
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1n(c2ncccn2)ccc1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C26H27N7/c1-18(2)33-16-19(15-29-33)25-24-22(21-8-3-4-9-23(21)30-24)10-14-31(25)17-20-7-5-13-32(20)26-27-11-6-12-28-26/h3-9,11-13,15-16,18,25,30H,10,14,17H2,1-2H3
• InChIKey: HPOASQPDHYYARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC Traditional name: 2-(2-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 1-(1-isopropyl-1H-pyrazol-4-yl)-2-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0073595
• LogD (pH = 7.4): 4.314317
• Log P: 4.320046
• Molar Refractivity: 152.0807 cm^3
• Polarizability: 50.60701 Å^3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.32
• LOG S: -6.3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 4