N-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 864074
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-19-18-21-11-14(12-22-18)17(24)23-9-6-16(7-10-23)25-13-15-5-3-4-8-20-15/h3-5,8,11-12,16H,2,6-7,9-10,13H2,1H3,(H,19,21,22)
• InChIKey: QKYKWMXFLICZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39733136
• LogD (pH = 7.4): 0.40545407
• Log P: 0.40555868
• Molar Refractivity: 96.8915 cm^3
• Polarizability: 35.920128 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.3
• LOG S: -1.44
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6