6-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]pyrazine-2-carboxamide

• ChemBase ID: 620243
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: N1(c2nc(C(=O)N)cnc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C12H19N5O/c1-2-3-8-6-17(7-9(8)13)11-5-15-4-10(16-11)12(14)18/h4-5,8-9H,2-3,6-7,13H2,1H3,(H2,14,18)/t8-,9-/m0/s1
• InChIKey: SAFBTBHPJOVQOW-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]pyrazine-2-carboxamide
• Synonyms: 6-[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.016977
• LogD (pH = 7.4): -2.3692005
• Log P: -0.003428083
• Molar Refractivity: 69.3275 cm^3
• Polarizability: 26.223047 Å^3
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -1.86
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 4