(2S,4R)-4-amino-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 398938
• Molecular Formular: C14H24N6O
• Molecular Mass: 292.37996
• Monoisotopic Mass: 292.20115942
• SMILES: n1c(N2[C@H](C(=O)NC)C[C@H](C2)N)cc(nc1N(C)C)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(CC)nc(n1)N(C)C)N
• InChI: InChI=1S/C14H24N6O/c1-5-10-7-12(18-14(17-10)19(3)4)20-8-9(15)6-11(20)13(21)16-2/h7,9,11H,5-6,8,15H2,1-4H3,(H,16,21)/t9-,11+/m1/s1
• InChIKey: YSBOLLFAOWIFHU-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0052185
• LogD (pH = 7.4): -1.8268814
• Log P: 0.6288639
• Molar Refractivity: 84.1226 cm^3
• Polarizability: 31.17207 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: -0.08
• LOG S: -2.57
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4