2-[4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 699603
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H19N5O/c22-15(14-3-1-8-21(14)13-4-5-13)19-9-11-20(12-10-19)16-17-6-2-7-18-16/h1-3,6-8,13H,4-5,9-12H2
• InChIKey: QULBUXNOAHGERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]pyrimidine
• Synonyms: 2-{4-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4517599
• LogD (pH = 7.4): 1.4538528
• Log P: 1.4538795
• Molar Refractivity: 84.8329 cm^3
• Polarizability: 31.184818 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.04
• LOG S: -2.65
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3