3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

• ChemBase ID: 553994
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: s1c(NC(=O)N(CC2N(Cc3c(C2)cccc3)C)C)nnc1C1CCC1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Nc1nnc(s1)C1CCC1)C
• InChI: InChI=1S/C19H25N5OS/c1-23-11-15-7-4-3-6-14(15)10-16(23)12-24(2)19(25)20-18-22-21-17(26-18)13-8-5-9-13/h3-4,6-7,13,16H,5,8-12H2,1-2H3,(H,20,22,25)
• InChIKey: NYSJFXYQGZIAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
• IUPAC Traditional name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
• Synonyms: N'-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.299233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.825276
• LogD (pH = 7.4): 2.5201545
• Log P: 2.9742618
• Molar Refractivity: 106.248 cm^3
• Polarizability: 39.431915 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.78
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4