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

• ChemBase ID: 479985
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: n1c(N2[C@H](C(=O)NCC)C[C@H](C2)N)cc(nc1N1CCCCC1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1c1cc(C)nc(n1)N1CCCCC1)N
• InChI: InChI=1S/C17H28N6O/c1-3-19-16(24)14-10-13(18)11-23(14)15-9-12(2)20-17(21-15)22-7-5-4-6-8-22/h9,13-14H,3-8,10-11,18H2,1-2H3,(H,19,24)/t13-,14+/m1/s1
• InChIKey: HOEVHHAKSNXFRK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239471
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5459075
• LogD (pH = 7.4): -1.373986
• Log P: 1.1355021
• Molar Refractivity: 96.3863 cm^3
• Polarizability: 35.962105 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