5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 710520
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C13H19N5O/c1-2-15-13-16-6-10(7-17-13)12(19)18-4-3-9-5-14-8-11(9)18/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16,17)/t9-,11+/m0/s1
• InChIKey: YLCWSCNWZZHFOP-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: N-ethyl-5-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7884173
• LogD (pH = 7.4): -3.4026039
• Log P: -0.55431086
• Molar Refractivity: 74.4583 cm^3
• Polarizability: 27.336683 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.46
• LOG S: -1.17
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3