5-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase ID: 387475
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1c(ccn1CCC1N(CCC1)C)c1cc(c2cncnc2)ccc1
• Canonical SMILES: CN1CCCC1CCn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C20H23N5/c1-24-9-3-6-19(24)7-10-25-11-8-20(23-25)17-5-2-4-16(12-17)18-13-21-15-22-14-18/h2,4-5,8,11-15,19H,3,6-7,9-10H2,1H3
• InChIKey: CDWAAYNSJBCGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC Traditional name: 5-(3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazol-3-yl}phenyl)pyrimidine
• Synonyms: 5-(3-{1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7455309
• LogD (pH = 7.4): 0.2599472
• Log P: 2.7020655
• Molar Refractivity: 111.6218 cm^3
• Polarizability: 40.96141 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.04
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5