3-(2-methyl-1,3-benzothiazol-6-yl)-1-[(3R)-pyrrolidin-3-yl]urea

• ChemBase ID: 640715
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(sc2c1ccc(c2)NC(=O)N[C@@H]1CCNC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)sc(n2)C)N[C@H]1CNCC1
• InChI: InChI=1S/C13H16N4OS/c1-8-15-11-3-2-9(6-12(11)19-8)16-13(18)17-10-4-5-14-7-10/h2-3,6,10,14H,4-5,7H2,1H3,(H2,16,17,18)/t10-/m1/s1
• InChIKey: BWXVQXODLPDSEV-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-benzothiazol-6-yl)-1-[(3R)-pyrrolidin-3-yl]urea
• IUPAC Traditional name: 3-(2-methyl-1,3-benzothiazol-6-yl)-1-[(3R)-pyrrolidin-3-yl]urea
• Synonyms: N-(2-methyl-1,3-benzothiazol-6-yl)-N'-[(3R)-pyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12228
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2858734
• LogD (pH = 7.4): -1.8623626
• Log P: 0.94817585
• Molar Refractivity: 75.2968 cm^3
• Polarizability: 29.714258 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.11
• LOG S: -2.16
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2