6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase ID: 402377
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(=O)C)C[C@H](Nc2nc(C(=O)N(C)C)cnc2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1cncc(n1)C(=O)N(C)C)C(=O)C
• InChI: InChI=1S/C16H25N5O2/c1-5-6-12-9-21(11(2)22)10-14(12)19-15-8-17-7-13(18-15)16(23)20(3)4/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,18,19)/t12-,14-/m0/s1
• InChIKey: HAPKNJLMMNWJAG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC Traditional name: 6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• Synonyms: 6-{[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]amino}-N,N-dimethyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.585243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14881924
• LogD (pH = 7.4): -0.14881901
• Log P: -0.14881901
• Molar Refractivity: 89.2266 cm^3
• Polarizability: 33.288925 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -2.82
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5