2-(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethan-1-ol

• ChemBase ID: 408071
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCOCCO)C)N1CCCC1
• Canonical SMILES: OCCOCCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-15-19-17(13-18(20-15)22-7-2-3-8-22)16-5-4-6-21(14-16)9-11-24-12-10-23/h13,16,23H,2-12,14H2,1H3
• InChIKey: IINQTBYQAOEDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethoxy)ethanol
• Synonyms: 2-(2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}ethoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8613574
• LogD (pH = 7.4): 0.99235356
• Log P: 1.7184175
• Molar Refractivity: 97.1294 cm^3
• Polarizability: 36.685123 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -1.11
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7