N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpyrazine-2-carboxamide

• ChemBase ID: 352267
• Molecular Formular: C22H37N5O2
• Molecular Mass: 403.56148
• Monoisotopic Mass: 403.29472545
• SMILES: N(C(=O)c1ncc(nc1)C)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnc(cn1)C)CC1CCCN1CC
• InChI: InChI=1S/C22H37N5O2/c1-4-26-9-5-6-20(26)17-27(22(28)21-15-23-18(2)14-24-21)16-19-7-10-25(11-8-19)12-13-29-3/h14-15,19-20H,4-13,16-17H2,1-3H3
• InChIKey: YMPFTOXMAKRVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-methylpyrazine-2-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-5-methyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.2806396
• LogD (pH = 7.4): -1.8532583
• Log P: 0.63456225
• Molar Refractivity: 116.127 cm^3
• Polarizability: 44.895912 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.44
• LOG S: -0.48
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7