4-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-2-amine

• ChemBase ID: 679123
• Molecular Formular: C19H21F2N5
• Molecular Mass: 357.4003464
• Monoisotopic Mass: 357.17650214
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1nc(ncc1)N
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H21F2N5/c20-13-7-12(8-14(21)9-13)15-10-26(16-1-4-23-19(22)24-16)17-11-2-5-25(6-3-11)18(15)17/h1,4,7-9,11,15,17-18H,2-3,5-6,10H2,(H2,22,23,24)/t15-,17+,18+/m0/s1
• InChIKey: SGCKXHHQIAHYPY-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• Synonyms: 4-[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.822899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31946492
• LogD (pH = 7.4): 2.2071848
• Log P: 2.824479
• Molar Refractivity: 97.5919 cm^3
• Polarizability: 35.611362 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.15
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2