3-(2-amino-1,3-thiazol-4-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 780181
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)CCc2nc(sc2)N)CCC1
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-22-14-6-3-2-5-13(14)21-17(22)15-7-4-10-23(15)16(24)9-8-12-11-25-18(19)20-12/h2-3,5-6,11,15H,4,7-10H2,1H3,(H2,19,20)
• InChIKey: NEJQZUHNERZMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 4-{3-[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.868348
• LogD (pH = 7.4): 2.0073926
• Log P: 2.0093327
• Molar Refractivity: 97.5736 cm^3
• Polarizability: 38.270992 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.41
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4