(3S,4S)-1-[(2-propylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 472933
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cnc(nc1)CCC)O
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C21H30N6O/c1-2-5-20-23-12-17(13-24-20)14-25-15-18(19(28)16-25)26-8-10-27(11-9-26)21-6-3-4-7-22-21/h3-4,6-7,12-13,18-19,28H,2,5,8-11,14-16H2,1H3/t18-,19-/m0/s1
• InChIKey: JZSLTKZPAFHADE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-propylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-propylpyrimidin-5-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2-propyl-5-pyrimidinyl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184793
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.58632606
• LogD (pH = 7.4): 1.470871
• Log P: 2.0289445
• Molar Refractivity: 111.5053 cm^3
• Polarizability: 42.607754 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.73
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4