5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-ethylpyrimidine

• ChemBase ID: 539138
• Molecular Formular: C18H19ClN4
• Molecular Mass: 326.82326
• Monoisotopic Mass: 326.12982431
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H19ClN4/c1-2-17-20-8-12(9-21-17)10-23-7-6-16-14(11-23)13-4-3-5-15(19)18(13)22-16/h3-5,8-9,22H,2,6-7,10-11H2,1H3
• InChIKey: BWNJAOVUSHJFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-ethylpyrimidine
• IUPAC Traditional name: 5-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-ethylpyrimidine
• Synonyms: 6-chloro-2-[(2-ethyl-5-pyrimidinyl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.846565
• LogD (pH = 7.4): 3.242837
• Log P: 3.251172
• Molar Refractivity: 94.3177 cm^3
• Polarizability: 36.910748 Å^3
• Polar Surface Area: 44.81 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: 2.79
• LOG S: -2.96
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3