N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 649168
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1(ncc(CN2C(CCn3nccc3)CCCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C17H26N6/c1-21(2)17-18-12-15(13-19-17)14-22-9-4-3-6-16(22)7-11-23-10-5-8-20-23/h5,8,10,12-13,16H,3-4,6-7,9,11,14H2,1-2H3
• InChIKey: XPXYMTVWXPFVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• Synonyms: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8350058
• LogD (pH = 7.4): 0.9273031
• Log P: 1.977636
• Molar Refractivity: 105.3096 cm^3
• Polarizability: 35.20923 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -2.03
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6