{2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine

• ChemBase ID: 828113
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(nc(nc(c1)CN)C)N1C(CCc2ccccc2)CCC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCCC1CCc1ccccc1
• InChI: InChI=1S/C18H24N4/c1-14-20-16(13-19)12-18(21-14)22-11-5-8-17(22)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,17H,5,8-11,13,19H2,1H3
• InChIKey: RDJLWJGNCGGCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine
• IUPAC Traditional name: {2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methanamine
• Synonyms: ({2-methyl-6-[2-(2-phenylethyl)pyrrolidin-1-yl]pyrimidin-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75358266
• LogD (pH = 7.4): 2.4365058
• Log P: 3.5309002
• Molar Refractivity: 91.2198 cm^3
• Polarizability: 34.659645 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -2.32
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5