2-[4-(2-ethylpiperidine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase ID: 321724
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N1C(CC)CCCC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C21H25N5O2S/c1-3-15-7-4-5-11-25(15)20(27)16-13-23-26(18(16)14-28-2)21-22-10-9-17(24-21)19-8-6-12-29-19/h6,8-10,12-13,15H,3-5,7,11,14H2,1-2H3
• InChIKey: VWCOXGFBTWFKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethylpiperidine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 2-[4-(2-ethylpiperidine-1-carbonyl)-5-(methoxymethyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• Synonyms: 2-[4-[(2-ethyl-1-piperidinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(2-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.507796
• LogD (pH = 7.4): 3.5077975
• Log P: 3.5077975
• Molar Refractivity: 114.0853 cm^3
• Polarizability: 43.94925 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.13
• LOG S: -4.62
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4