1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 657498
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O/c1-15-12-16(2)26(22-15)17-4-7-25(13-17)18(27)14-23-8-10-24(11-9-23)19-20-5-3-6-21-19/h3,5-6,12,17H,4,7-11,13-14H2,1-2H3
• InChIKey: LJAMJWPDAFJFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.53
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.92

JChem

• Molar Refractivity: 116.1474 cm^3
• Polarizability: 39.313267 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.34200382
• LogD (pH = 7.4): 0.29218957
• Log P: 0.31079203