2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 622579
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1(nc(cc1C)C)C1CN(Cc2n(c3ncccn3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C18H22N6/c1-14-11-15(2)24(21-14)17-6-10-22(13-17)12-16-5-3-9-23(16)18-19-7-4-8-20-18/h3-5,7-9,11,17H,6,10,12-13H2,1-2H3
• InChIKey: KTJWRQMYCMNJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48751715
• LogD (pH = 7.4): 1.2847008
• Log P: 2.0601523
• Molar Refractivity: 116.1411 cm^3
• Polarizability: 35.70392 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -1.76
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4