5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 732027
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H20N4OS/c1-7-11(19-13(15-2)16-7)12(18)17-5-9(8-3-4-8)10(14)6-17/h8-10H,3-6,14H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
• InChIKey: HABRMPKVUGUTOZ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7298894
• LogD (pH = 7.4): -1.7251934
• Log P: 0.24927221
• Molar Refractivity: 76.4611 cm^3
• Polarizability: 28.68679 Å^3
• Polar Surface Area: 71.25 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: -0.67
• LOG S: -1.98
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3