5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine

• ChemBase ID: 679792
• Molecular Formular: C17H20N6S
• Molecular Mass: 340.4459
• Monoisotopic Mass: 340.14701567
• SMILES: c1(c2nc(ncc2C)NCCCSc2ccccc2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCCSc1ccccc1
• InChI: InChI=1S/C17H20N6S/c1-13-11-19-17(22-15(13)16-20-12-21-23(16)2)18-9-6-10-24-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,18,19,22)
• InChIKey: WAGGWTWCVQAKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-[3-(phenylsulfanyl)propyl]pyrimidin-2-amine
• Synonyms: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(phenylthio)propyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.219446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.252393
• LogD (pH = 7.4): 3.2527966
• Log P: 3.2528017
• Molar Refractivity: 122.4729 cm^3
• Polarizability: 37.574028 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.62
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7