2-cyclobutyl-1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 492213
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(C(=O)CC2CCC2)C[C@@H]([C@H](C1)Nc1ncccn1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)Nc1ncccn1)CC1CCC1
• InChI: InChI=1S/C17H24N4O/c22-16(9-12-3-1-4-12)21-10-14(13-5-6-13)15(11-21)20-17-18-7-2-8-19-17/h2,7-8,12-15H,1,3-6,9-11H2,(H,18,19,20)/t14-,15+/m1/s1
• InChIKey: WYXLAIMDCKGZBZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1-[(3S,4R)-3-cyclopropyl-4-[(pyrimidin-2-yl)amino]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclobutyl-1-[(3S,4R)-3-cyclopropyl-4-(pyrimidin-2-ylamino)pyrrolidin-1-yl]ethanone
• Synonyms: N-[(3R*,4S*)-1-(cyclobutylacetyl)-4-cyclopropyl-3-pyrrolidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5520631
• LogD (pH = 7.4): 1.5551525
• Log P: 1.5551921
• Molar Refractivity: 86.0581 cm^3
• Polarizability: 32.64513 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.23
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5