N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine

• ChemBase ID: 426954
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: N1(Cc2ccccc2)CC(CC1)CCNc1ncnc(c1)CC
• Canonical SMILES: CCc1ncnc(c1)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-2-18-12-19(22-15-21-18)20-10-8-17-9-11-23(14-17)13-16-6-4-3-5-7-16/h3-7,12,15,17H,2,8-11,13-14H2,1H3,(H,20,21,22)
• InChIKey: VVJUPZVNOPXZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine
• Synonyms: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-ethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7872812
• LogD (pH = 7.4): 0.8449118
• Log P: 3.160757
• Molar Refractivity: 97.3297 cm^3
• Polarizability: 36.58271 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -3.5
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7