4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-2-amine

• ChemBase ID: 603670
• Molecular Formular: C11H15N5S2
• Molecular Mass: 281.4003
• Monoisotopic Mass: 281.07688751
• SMILES: s1c(nnc1C)SCCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H15N5S2/c1-8-4-6-13-10(14-8)12-5-3-7-17-11-16-15-9(2)18-11/h4,6H,3,5,7H2,1-2H3,(H,12,13,14)
• InChIKey: YKVVTNBJASBSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-2-amine
• Synonyms: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.037453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2731376
• LogD (pH = 7.4): 1.3007855
• Log P: 1.3011503
• Molar Refractivity: 78.4613 cm^3
• Polarizability: 28.35302 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.28
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6