6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-9H-purin-2-amine

• ChemBase ID: 418097
• Molecular Formular: C16H14ClN7
• Molecular Mass: 339.78226
• Monoisotopic Mass: 339.09992116
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(c1c3c(nc(n1)N)[nH]cn3)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C16H14ClN7/c17-8-1-2-11-9(5-8)10-6-24(4-3-12(10)21-11)15-13-14(20-7-19-13)22-16(18)23-15/h1-2,5,7,21H,3-4,6H2,(H3,18,19,20,22,23)
• InChIKey: IRRXJZHABYAJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-9H-purin-2-amine
• Synonyms: 6-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.701598
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.413967
• LogD (pH = 7.4): 2.4123313
• Log P: 2.4142852
• Molar Refractivity: 94.7753 cm^3
• Polarizability: 35.843433 Å^3
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.39
• LOG S: -5.68
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 1