(2S,4R)-4-amino-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 325516
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: n1c(N2[C@H](C(=O)NC)C[C@H](C2)N)cc(nc1N1CCCCC1)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(CC)nc(n1)N1CCCCC1)N
• InChI: InChI=1S/C17H28N6O/c1-3-13-10-15(21-17(20-13)22-7-5-4-6-8-22)23-11-12(18)9-14(23)16(24)19-2/h10,12,14H,3-9,11,18H2,1-2H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: CWVVAGFIZSEWRW-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346434
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1189513
• LogD (pH = 7.4): -0.9427279
• Log P: 1.4792299
• Molar Refractivity: 96.2646 cm^3
• Polarizability: 35.961605 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.41
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4