6-(3,4-dichlorophenyl)pyrimidin-4-amine

• ChemBase ID: 621030
• Molecular Formular: C10H7Cl2N3
• Molecular Mass: 240.08868
• Monoisotopic Mass: 239.0017026
• SMILES: c1c(c2cc(c(cc2)Cl)Cl)ncnc1N
• Canonical SMILES: Nc1ncnc(c1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H7Cl2N3/c11-7-2-1-6(3-8(7)12)9-4-10(13)15-5-14-9/h1-5H,(H2,13,14,15)
• InChIKey: BFICDVHTQOFGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dichlorophenyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(3,4-dichlorophenyl)pyrimidin-4-amine
• Synonyms: 6-(3,4-dichlorophenyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9532368
• LogD (pH = 7.4): 3.0549636
• Log P: 3.056432
• Molar Refractivity: 62.11 cm^3
• Polarizability: 24.387093 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -3.59
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1