(3R,4R)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase ID: 381713
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nc(N2C[C@]([C@@H](C2)C)(C2CCC2)O)cc(n1)N)N1CCOCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCOCC1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H27N5O2/c1-12-10-22(11-17(12,23)13-3-2-4-13)15-9-14(18)19-16(20-15)21-5-7-24-8-6-21/h9,12-13,23H,2-8,10-11H2,1H3,(H2,18,19,20)/t12-,17+/m1/s1
• InChIKey: HNCQTYPWJLMKKV-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]-3-cyclobutyl-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-cyclobutyl-4-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936862
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7998784
• LogD (pH = 7.4): 1.8916098
• Log P: 1.972436
• Molar Refractivity: 95.6353 cm^3
• Polarizability: 35.045246 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.19
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3