2-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 430587
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCC2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C18H25N5O2/c24-16(22-5-1-2-6-22)13-21-7-9-23(10-8-21)18(25)15-11-19-17(20-12-15)14-3-4-14/h11-12,14H,1-10,13H2
• InChIKey: RPFWQFAMGFXYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(2-cyclopropylpyrimidine-5-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-cyclopropyl-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.391094
• LogD (pH = 7.4): -0.08118394
• Log P: -0.07537804
• Molar Refractivity: 94.909 cm^3
• Polarizability: 35.819073 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.58
• LOG S: -2.52
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4