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

• ChemBase ID: 771820
• Molecular Formular: C18H20ClN5
• Molecular Mass: 341.8379
• Monoisotopic Mass: 341.14072335
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H20ClN5/c1-2-20-18-21-8-12(9-22-18)10-24-7-6-16-14(11-24)13-4-3-5-15(19)17(13)23-16/h3-5,8-9,23H,2,6-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: WHGWYWBUUZLMEM-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)-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2346332
• LogD (pH = 7.4): 2.6490362
• Log P: 2.6579723
• Molar Refractivity: 99.9548 cm^3
• Polarizability: 38.120235 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -3.3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4