N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 397718
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H25N5O/c1-2-17-20-9-7-15(22-17)13-23-10-4-5-14(12-23)11-21-18(24)16-6-3-8-19-16/h3,6-9,14,19H,2,4-5,10-13H2,1H3,(H,21,24)
• InChIKey: ADWDGVFPUDMQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2090527
• LogD (pH = 7.4): 1.2909278
• Log P: 1.5091977
• Molar Refractivity: 94.8457 cm^3
• Polarizability: 35.970432 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.29
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6