4-cyclobutyl-6-methyl-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 497260
• Molecular Formular: C18H28N4
• Molecular Mass: 300.44172
• Monoisotopic Mass: 300.23139692
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H28N4/c1-14-13-17(15-5-4-6-15)20-18(19-14)22-11-7-16(8-12-22)21-9-2-3-10-21/h13,15-16H,2-12H2,1H3
• InChIKey: LEYIREKQBXESAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutyl-6-methyl-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-cyclobutyl-6-methyl-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• Synonyms: 4-cyclobutyl-6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69468063
• LogD (pH = 7.4): 0.5256969
• Log P: 2.7562742
• Molar Refractivity: 91.2722 cm^3
• Polarizability: 34.64608 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.95
• LOG S: -3.76
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3