4-ethyl-5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 545796
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C)N
• InChI: InChI=1S/C18H21N5OS/c1-3-11-15(25-18(19)22-11)17(24)23-8-4-5-14(23)16-20-12-7-6-10(2)9-13(12)21-16/h6-7,9,14H,3-5,8H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: XNQWBVBOMAPDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.800583
• LogD (pH = 7.4): 2.9622126
• Log P: 2.9647734
• Molar Refractivity: 98.492 cm^3
• Polarizability: 37.99395 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -2.94
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3