5-{[(3aS,6aS)-1-(1H-imidazol-2-ylmethyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 643085
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: N1([C@H]2[C@H](CN(C2)Cc2cnc(nc2)c2ncccc2)CC1)Cc1ncc[nH]1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1C[C@@H]2[C@H](C1)CCN2Cc1[nH]ccn1
• InChI: InChI=1S/C20H23N7/c1-2-5-21-17(3-1)20-24-9-15(10-25-20)11-26-12-16-4-8-27(18(16)13-26)14-19-22-6-7-23-19/h1-3,5-7,9-10,16,18H,4,8,11-14H2,(H,22,23)/t16-,18+/m0/s1
• InChIKey: XEJNMWVUWXFBTH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3aS,6aS)-1-(1H-imidazol-2-ylmethyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[(3aS,6aS)-1-(1H-imidazol-2-ylmethyl)-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: (3aS,6aS)-1-(1H-imidazol-2-ylmethyl)-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.157076
• LogD (pH = 7.4): 0.10281946
• Log P: 1.1944004
• Molar Refractivity: 114.3121 cm^3
• Polarizability: 40.664417 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -2.25
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5