5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 608734
• Molecular Formular: C17H21ClN4
• Molecular Mass: 316.82844
• Monoisotopic Mass: 316.14547437
• SMILES: c1(ncc(CN2CC(c3c(Cl)cccc3)CC2)cn1)N(C)C
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H21ClN4/c1-21(2)17-19-9-13(10-20-17)11-22-8-7-14(12-22)15-5-3-4-6-16(15)18/h3-6,9-10,14H,7-8,11-12H2,1-2H3
• InChIKey: VRNOVVKHOIXMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.847507
• LogD (pH = 7.4): 2.6081953
• Log P: 3.286581
• Molar Refractivity: 92.552 cm^3
• Polarizability: 34.7402 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -3.06
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4