(2S,4R)-4-amino-1-(2,6-dimethoxypyrimidine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 671042
• Molecular Formular: C14H21N5O4
• Molecular Mass: 323.34764
• Monoisotopic Mass: 323.15935418
• SMILES: N1(C(=O)c2nc(nc(c2)OC)OC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(OC)nc(n1)OC)N
• InChI: InChI=1S/C14H21N5O4/c1-4-16-12(20)10-5-8(15)7-19(10)13(21)9-6-11(22-2)18-14(17-9)23-3/h6,8,10H,4-5,7,15H2,1-3H3,(H,16,20)/t8-,10+/m1/s1
• InChIKey: AICNWVATUSTWCK-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,6-dimethoxypyrimidine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,6-dimethoxypyrimidine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596415
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.6334572
• LogD (pH = 7.4): -2.4313731
• Log P: -0.6938217
• Molar Refractivity: 82.2218 cm^3
• Polarizability: 31.447678 Å^3
• Polar Surface Area: 119.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.58
• LOG S: -2.37
• Polar Surface Area: 119.67 Å^2
• Rotatable Bonds: 5