(2S,4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 567300
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(N2[C@H](C(=O)NCC)C[C@@H](C2)N)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1nc(C)cc(n1)C1CCC1)N
• InChI: InChI=1S/C16H25N5O/c1-3-18-15(22)14-8-12(17)9-21(14)16-19-10(2)7-13(20-16)11-5-4-6-11/h7,11-12,14H,3-6,8-9,17H2,1-2H3,(H,18,22)/t12-,14-/m0/s1
• InChIKey: LYASBRVUXVAMCX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.060486
• LogD (pH = 7.4): -1.206786
• Log P: 0.93836963
• Molar Refractivity: 86.0939 cm^3
• Polarizability: 32.903286 Å^3
• Polar Surface Area: 84.14 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: 1.27
• LOG S: -2.5
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4