N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase ID: 628322
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(C(=O)NCC2CN(Cc3cnc(nc3)CC)CC2)cscc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(C1)CNC(=O)c1cscc1
• InChI: InChI=1S/C17H22N4OS/c1-2-16-18-8-14(9-19-16)11-21-5-3-13(10-21)7-20-17(22)15-4-6-23-12-15/h4,6,8-9,12-13H,2-3,5,7,10-11H2,1H3,(H,20,22)
• InChIKey: BHYDNTWRSAOFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide
• Synonyms: N-({1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.579948
• LogD (pH = 7.4): 1.1725187
• Log P: 1.7678199
• Molar Refractivity: 93.2364 cm^3
• Polarizability: 35.08708 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.25
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6