N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase ID: 717434
• Molecular Formular: C19H17ClN6O
• Molecular Mass: 380.83088
• Monoisotopic Mass: 380.11523687
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(c1nc(c2ccc(cc2)OC)cnn1)C
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H17ClN6O/c1-26(11-18-22-15-8-5-13(20)9-16(15)23-18)19-24-17(10-21-25-19)12-3-6-14(27-2)7-4-12/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: MVZAGZWNJSRWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.367918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3400843
• LogD (pH = 7.4): 3.4189875
• Log P: 3.4201422
• Molar Refractivity: 105.8425 cm^3
• Polarizability: 41.722996 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -5.21
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 4