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

• ChemBase ID: 436903
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: n1c(N2[C@H](C(=O)NC)C[C@H](C2)N)cc(nc1N1CCCC1)CC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(CC)nc(n1)N1CCCC1)N
• InChI: InChI=1S/C16H26N6O/c1-3-12-9-14(20-16(19-12)21-6-4-5-7-21)22-10-11(17)8-13(22)15(23)18-2/h9,11,13H,3-8,10,17H2,1-2H3,(H,18,23)/t11-,13+/m1/s1
• InChIKey: YRHFUGJNCWOPSG-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.389929
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5635118
• LogD (pH = 7.4): -1.3872894
• Log P: 1.0346613
• Molar Refractivity: 91.6636 cm^3
• Polarizability: 34.123974 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: 0.36
• LOG S: -1.83
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4