5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-4-phenylpyrimidin-2-amine

• ChemBase ID: 785529
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H19N5O/c18-17-20-9-13(15(21-17)11-4-2-1-3-5-11)16(23)22-7-6-12-8-19-10-14(12)22/h1-5,9,12,14,19H,6-8,10H2,(H2,18,20,21)/t12-,14+/m0/s1
• InChIKey: TUSGMAJESXHLCW-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.802752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4149933
• LogD (pH = 7.4): -2.0280545
• Log P: 0.8202528
• Molar Refractivity: 88.9805 cm^3
• Polarizability: 34.586273 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.53
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2