1-methyl-2-{2-[(2E)-2-methylbut-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-1,3-benzodiazole

• ChemBase ID: 521774
• Molecular Formular: C24H26N4
• Molecular Mass: 370.49004
• Monoisotopic Mass: 370.21574685
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2C/C(=C/C)/C)nc2c(n1C)cccc2
• Canonical SMILES: C/C=C(/CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1)\C
• InChI: InChI=1S/C24H26N4/c1-4-16(2)15-28-14-13-18-17-9-5-6-10-19(17)25-22(18)23(28)24-26-20-11-7-8-12-21(20)27(24)3/h4-12,23,25H,13-15H2,1-3H3/b16-4+
• InChIKey: RLEAELOERPUZRI-AYSLTRBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{2-[(2E)-2-methylbut-2-en-1-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-{2-[(2E)-2-methylbut-2-en-1-yl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,3-benzodiazole
• Synonyms: 1-(1-methyl-1H-benzimidazol-2-yl)-2-[(2E)-2-methyl-2-buten-1-yl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4594126
• LogD (pH = 7.4): 4.8460093
• Log P: 4.85407
• Molar Refractivity: 115.4846 cm^3
• Polarizability: 46.584682 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.73
• LOG S: -5.85
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 3