3-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase ID: 361079
• Molecular Formular: C27H25N5O
• Molecular Mass: 435.5203
• Monoisotopic Mass: 435.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CCn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C27H25N5O/c1-18-29-22-10-4-5-12-24(22)31(18)17-14-25(33)32-16-13-20-19-8-2-3-9-21(19)30-26(20)27(32)23-11-6-7-15-28-23/h2-12,15,27,30H,13-14,16-17H2,1H3
• InChIKey: DQVRIZLEEKWATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methyl-1,3-benzodiazol-1-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• Synonyms: 2-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.858077
• LogD (pH = 7.4): 3.5212858
• Log P: 3.545004
• Molar Refractivity: 127.2705 cm^3
• Polarizability: 51.492634 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -6.92
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4