1-methyl-1-(1-methylpyrrolidin-3-yl)-3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase ID: 500451
• Molecular Formular: C15H26N6O2S
• Molecular Mass: 354.47094
• Monoisotopic Mass: 354.1837951
• SMILES: c1(NC(=O)N(C2CN(CC2)C)C)sc(nn1)CCN1CCOCC1
• Canonical SMILES: CN1CCC(C1)N(C(=O)Nc1nnc(s1)CCN1CCOCC1)C
• InChI: InChI=1S/C15H26N6O2S/c1-19-5-3-12(11-19)20(2)15(22)16-14-18-17-13(24-14)4-6-21-7-9-23-10-8-21/h12H,3-11H2,1-2H3,(H,16,18,22)
• InChIKey: WQELVZWRSOGYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-(1-methylpyrrolidin-3-yl)-3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC Traditional name: 1-methyl-1-(1-methylpyrrolidin-3-yl)-3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}urea
• Synonyms: N-methyl-N-(1-methylpyrrolidin-3-yl)-N'-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294354
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3016613
• LogD (pH = 7.4): -1.0644894
• Log P: -0.21601924
• Molar Refractivity: 96.4249 cm^3
• Polarizability: 35.810947 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.22
• LOG S: -3.28
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5