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

• ChemBase ID: 861799
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1c(N2C[C@H](N3CCN(c4ncccc4)CC3)[C@H](C2)O)ncc(c1N)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C18H25N7O/c1-13-10-21-18(22-17(13)19)25-11-14(15(26)12-25)23-6-8-24(9-7-23)16-4-2-3-5-20-16/h2-5,10,14-15,26H,6-9,11-12H2,1H3,(H2,19,21,22)/t14-,15-/m0/s1
• InChIKey: RBCJNLCVHYCETR-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165193
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8801002
• LogD (pH = 7.4): 1.3106233
• Log P: 1.5070949
• Molar Refractivity: 103.54 cm^3
• Polarizability: 37.847805 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -1.73
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3