N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidin-4-amine

• ChemBase ID: 863840
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: C1(c2c(C)cccc2)CN(CC1)CCNc1ncncc1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNc1ccncn1
• InChI: InChI=1S/C17H22N4/c1-14-4-2-3-5-16(14)15-7-10-21(12-15)11-9-19-17-6-8-18-13-20-17/h2-6,8,13,15H,7,9-12H2,1H3,(H,18,19,20)
• InChIKey: IIBFEKKRCMHWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidin-4-amine
• Synonyms: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.823694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75692064
• LogD (pH = 7.4): 0.9532046
• Log P: 2.5536113
• Molar Refractivity: 88.3975 cm^3
• Polarizability: 32.81599 Å^3
• Polar Surface Area: 41.05 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: 2.89
• LOG S: -2.04
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5