3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase ID: 415810
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(sc(nn1)C)NC(=O)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C16H21N5OS/c1-12-19-20-16(23-12)18-15(22)17-10-13-5-4-6-14(9-13)11-21-7-2-3-8-21/h4-6,9H,2-3,7-8,10-11H2,1H3,(H2,17,18,20,22)
• InChIKey: OOWMXNCVSKLIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[3-(pyrrolidin-1-ylmethyl)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.378808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5601139
• LogD (pH = 7.4): -0.11368507
• Log P: 1.528423
• Molar Refractivity: 94.4359 cm^3
• Polarizability: 34.64044 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.69
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5