(3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase ID: 389282
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1c(N2CC([C@](C2)(O)C)(C)C)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H28N6O/c1-15(2)10-22(11-16(15,3)23)13-9-12(18-14(17)19-13)21-7-5-20(4)6-8-21/h9,23H,5-8,10-11H2,1-4H3,(H2,17,18,19)/t16-/m0/s1
• InChIKey: CSIUNDZPRWHVTO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• Synonyms: (3R)-1-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-3,4,4-trimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159852
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2046064
• LogD (pH = 7.4): 1.309612
• Log P: 1.6620696
• Molar Refractivity: 95.1594 cm^3
• Polarizability: 34.745026 Å^3
• Polar Surface Area: 81.75 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: 1.1
• LOG S: -1.47
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2