1-[(3S,4R)-3-cyclopropyl-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 853955
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)CN2CCOCC2)C[C@@H]([C@H](C1)Nc1ncnc(c1)CC)C1CC1
• Canonical SMILES: CCc1ncnc(c1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c1-2-15-9-18(21-13-20-15)22-17-11-24(10-16(17)14-3-4-14)19(25)12-23-5-7-26-8-6-23/h9,13-14,16-17H,2-8,10-12H2,1H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: YODQUPOYUWWPNC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-cyclopropyl-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-cyclopropyl-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(morpholin-4-yl)ethanone
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(4-morpholinylacetyl)-3-pyrrolidinyl]-6-ethyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.769451
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3155155
• LogD (pH = 7.4): 0.54314446
• Log P: 0.5628013
• Molar Refractivity: 101.5722 cm^3
• Polarizability: 38.476547 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.24
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6