3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 615468
• Molecular Formular: C16H17N7OS
• Molecular Mass: 355.41748
• Monoisotopic Mass: 355.1215292
• SMILES: c1(ncns1)NC(=O)c1cc(CN(Cc2cnc(nc2)N)C)ccc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1cccc(c1)C(=O)Nc1ncns1
• InChI: InChI=1S/C16H17N7OS/c1-23(9-12-6-18-15(17)19-7-12)8-11-3-2-4-13(5-11)14(24)22-16-20-10-21-25-16/h2-7,10H,8-9H2,1H3,(H2,17,18,19)(H,20,21,22,24)
• InChIKey: QNOKPDCCYVPUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.445361
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.04328279
• LogD (pH = 7.4): 1.5055304
• Log P: 1.701399
• Molar Refractivity: 100.5525 cm^3
• Polarizability: 35.90043 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.48
• LOG S: -2.2
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 6