(2S,4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 719595
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)Nc1nc(c(cn1)C)CC)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)Nc1ncc(c(n1)CC)C
• InChI: InChI=1S/C20H28N6O/c1-4-17-14(3)11-23-20(25-17)24-16-10-18(19(27)22-5-2)26(13-16)12-15-6-8-21-9-7-15/h6-9,11,16,18H,4-5,10,12-13H2,1-3H3,(H,22,27)(H,23,24,25)/t16-,18-/m0/s1
• InChIKey: PMQFLMGFOKJDBH-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-(pyridin-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750785
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17051771
• LogD (pH = 7.4): 1.3910078
• Log P: 1.4837551
• Molar Refractivity: 107.4605 cm^3
• Polarizability: 40.47922 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -1.52
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7