N-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 698415
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-2-22-21-23-14-18(15-24-21)20(27)26-11-9-25(10-12-26)19-8-7-16-5-3-4-6-17(16)13-19/h3-6,14-15,19H,2,7-13H2,1H3,(H,22,23,24)
• InChIKey: WFYSZVUOSUIASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26979274
• LogD (pH = 7.4): 1.9069114
• Log P: 2.2605782
• Molar Refractivity: 109.481 cm^3
• Polarizability: 40.436974 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.1
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4