N-[(1R,3R)-3-aminocyclopentyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 605819
• Molecular Formular: C10H16N4OS
• Molecular Mass: 240.32524
• Monoisotopic Mass: 240.10448215
• SMILES: c1(nc(sc1)NC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C10H16N4OS/c1-12-10-14-8(5-16-10)9(15)13-7-3-2-6(11)4-7/h5-7H,2-4,11H2,1H3,(H,12,14)(H,13,15)/t6-,7-/m1/s1
• InChIKey: PLVJTRMEBSRVRL-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8039
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9812446
• LogD (pH = 7.4): -2.4320962
• Log P: 0.03754095
• Molar Refractivity: 64.2332 cm^3
• Polarizability: 23.98535 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.98
• LOG S: -1.43
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3