4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-6-methoxypyrimidine

• ChemBase ID: 741885
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c1(N2CCC(C3CN(CC(C)(C)C)CC3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H32N4O/c1-19(2,3)13-22-8-5-16(12-22)15-6-9-23(10-7-15)17-11-18(24-4)21-14-20-17/h11,14-16H,5-10,12-13H2,1-4H3
• InChIKey: ZWPRRSLRAHLOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-6-methoxypyrimidine
• IUPAC Traditional name: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-6-methoxypyrimidine
• Synonyms: 4-{4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}-6-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.004772795
• LogD (pH = 7.4): 0.5169568
• Log P: 3.556789
• Molar Refractivity: 100.0705 cm^3
• Polarizability: 38.04518 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -3.79
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5