4-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl)pyridine

• ChemBase ID: 604987
• Molecular Formular: C22H20N6
• Molecular Mass: 368.4344
• Monoisotopic Mass: 368.17494467
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: n1ccc(cc1)c1nc2CNCc2c(n1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20N6/c1-2-4-18-15(3-1)16-7-10-28(13-20(16)25-18)22-17-11-24-12-19(17)26-21(27-22)14-5-8-23-9-6-14/h1-6,8-9,24-25H,7,10-13H2
• InChIKey: XCJRZRDEEXXUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl)pyridine
• IUPAC Traditional name: 4-(4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl)pyridine
• Synonyms: 2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.433647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0602194
• LogD (pH = 7.4): 2.7454762
• Log P: 3.1863523
• Molar Refractivity: 120.8852 cm^3
• Polarizability: 43.08907 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.97
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 2