(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase ID: 611872
• Molecular Formular: C20H19N5S
• Molecular Mass: 361.46336
• Monoisotopic Mass: 361.13611663
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H19N5S/c1-14-4-3-5-17(8-14)20-21-10-16(11-22-20)13-25(2)12-15-6-7-18-19(9-15)24-26-23-18/h3-11H,12-13H2,1-2H3
• InChIKey: DXTVNTSXQMJIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7252889
• LogD (pH = 7.4): 4.352113
• Log P: 4.68777
• Molar Refractivity: 116.8123 cm^3
• Polarizability: 41.714825 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.72
• LOG S: -4.01
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 5