N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 754739
• Molecular Formular: C18H15N5S
• Molecular Mass: 333.4102
• Monoisotopic Mass: 333.10481651
• SMILES: n1c(csc1C)CNc1nc(c2cc3c(cc2)cccc3)cnn1
• Canonical SMILES: Cc1scc(n1)CNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H15N5S/c1-12-21-16(11-24-12)9-19-18-22-17(10-20-23-18)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,10-11H,9H2,1H3,(H,19,22,23)
• InChIKey: LPIXBDBXWXONMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(2-naphthyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.921018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8307848
• LogD (pH = 7.4): 2.8318582
• Log P: 2.8318846
• Molar Refractivity: 97.6793 cm^3
• Polarizability: 38.249264 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.34
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4