3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase ID: 787163
• Molecular Formular: C10H17N5OS
• Molecular Mass: 255.33988
• Monoisotopic Mass: 255.11538119
• SMILES: n1c(NC(=O)NC2CCN(CC2)C)snc1C
• Canonical SMILES: CN1CCC(CC1)NC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C10H17N5OS/c1-7-11-10(17-14-7)13-9(16)12-8-3-5-15(2)6-4-8/h8H,3-6H2,1-2H3,(H2,11,12,13,14,16)
• InChIKey: BURHMSPCDHDXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1-methylpiperidin-4-yl)urea
• IUPAC Traditional name: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(1-methylpiperidin-4-yl)urea
• Synonyms: N-(1-methylpiperidin-4-yl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.280659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2288032
• LogD (pH = 7.4): -0.45420107
• Log P: 0.56028616
• Molar Refractivity: 69.0649 cm^3
• Polarizability: 25.118547 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -1.4
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2