methyl 4-(3-{[(5-methylpyrazin-2-yl)methyl]amino}propanamido)benzoate

• ChemBase ID: 731712
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(c1ccc(NC(=O)CCNCc2ncc(nc2)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCNCc1cnc(cn1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-9-20-15(11-19-12)10-18-8-7-16(22)21-14-5-3-13(4-6-14)17(23)24-2/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: VFLDXBOAAPUCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{[(5-methylpyrazin-2-yl)methyl]amino}propanamido)benzoate
• IUPAC Traditional name: methyl 4-(3-{[(5-methylpyrazin-2-yl)methyl]amino}propanamido)benzoate
• Synonyms: methyl 4-[(3-{[(5-methylpyrazin-2-yl)methyl]amino}propanoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6018116
• LogD (pH = 7.4): 0.056086224
• Log P: 0.46186677
• Molar Refractivity: 90.1481 cm^3
• Polarizability: 34.415745 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.29
• LOG S: -2.7
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8