5-ethyl-2-methyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase ID: 637238
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(N2CC(C3CCN(c4ncccn4)CC3)CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C20H28N6/c1-3-16-13-23-15(2)24-19(16)26-12-7-18(14-26)17-5-10-25(11-6-17)20-21-8-4-9-22-20/h4,8-9,13,17-18H,3,5-7,10-12,14H2,1-2H3
• InChIKey: VCUKSLPJWBIPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• IUPAC Traditional name: 5-ethyl-2-methyl-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine
• Synonyms: 5-ethyl-2-methyl-4-{3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0138361
• LogD (pH = 7.4): 3.6560056
• Log P: 3.6759417
• Molar Refractivity: 106.5269 cm^3
• Polarizability: 39.105415 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.49
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4