N4-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 745504
• Molecular Formular: C14H15ClN6
• Molecular Mass: 302.7621
• Monoisotopic Mass: 302.10467219
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNc1nc(nc(c1)C)N
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H15ClN6/c1-8-6-13(21-14(16)18-8)17-5-4-12-19-10-3-2-9(15)7-11(10)20-12/h2-3,6-7H,4-5H2,1H3,(H,19,20)(H3,16,17,18,21)
• InChIKey: PTRRWALPJRLEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30775237
• LogD (pH = 7.4): 1.2155629
• Log P: 2.0231564
• Molar Refractivity: 84.8218 cm^3
• Polarizability: 31.958954 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.92
• LOG S: -3.24
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4