(2S,4R)-4-amino-N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 549580
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1C)c1cccnc1)N
• InChI: InChI=1S/C18H22N6O2/c1-3-21-17(25)15-7-13(19)10-24(15)18(26)14-9-22-16(23-11(14)2)12-5-4-6-20-8-12/h4-6,8-9,13,15H,3,7,10,19H2,1-2H3,(H,21,25)/t13-,15+/m1/s1
• InChIKey: RTXYFKLELXVVRP-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8190236
• LogD (pH = 7.4): -2.477597
• Log P: -0.7325302
• Molar Refractivity: 107.2536 cm^3
• Polarizability: 37.431164 Å^3
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.73
• LOG S: -1.62
• Polar Surface Area: 114.1 Å^2
• Rotatable Bonds: 4